Metabolite Inosine

Name
Inosine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 268.2261
Monoisotopic: 268.080769514
Chemical Formula
C10H12N4O5
InChI Key
UGQMRVRMYYASKQ-KQYNXXCUSA-N
InChI
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
IUPAC Name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0frt-0890000000-c0c5ebc2bbf12c1a7edf
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)GC-MSsplash10-00di-9440000000-566aadb777ee03fb22fb
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-0fsi-1690000000-364bf8794afeeff6ba51
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0adl-9250000000-d6ee10ae0804bda3e4ce
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0frt-0890000000-c0c5ebc2bbf12c1a7edf
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-9440000000-566aadb777ee03fb22fb
GC-MS Spectrum - GC-MSGC-MSsplash10-0fsi-1690000000-364bf8794afeeff6ba51
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-000i-0900000000-012b2024bf3b3837c54c
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-000i-0900000000-08a2204bd9dd4d300b73
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-000i-2900000000-8da9aa27b202f672fb83
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-001i-0930000000-ee37a7516ef378cd665d
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-014i-0900000000-e0575da4ae91163a2a90
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-000i-0900000000-379f5383e1bd290db9b6
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-0udi-0900000000-cd539725f09d01a39e25
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-0uxr-0930000000-b69310182305cd88dbc5
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-00l2-9300000000-65a24aadb3a2b262cacf
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-001i-0900000000-9c77149cd916c0340573
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-000i-0900000000-e8f9aac2c9bfc820dc7d
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-014r-0490020000-6eeacbf0ca8726ed8542
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-0006-9100000000-cdcc2e477ba37ca8f07a
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-001i-0900000000-f96733a8f63a90d3644d
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-0002-0900000000-b9b05cbee9a42ce87c0f
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-015i-0696011000-c836d8cd13395c898ae1
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-0006-9100000000-d8c6fdb9231ac2c6e939
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-001i-0900000000-632ba91cd477e5aaf9e5
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-001i-0910000000-fc11279b73334e4ea0a8
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-014i-0090000000-00981efb4a9571473866
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-014i-0390000000-989ff580a7b60b151996
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-000i-0920000000-b78cba83cbf8f1ae48f3
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-000i-0910000000-505a6507fcb525fe9a14
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-052r-2900000000-33d1372d34f6b06e3a2f
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-000i-0900000000-a0601a44cbbc12888cc2
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-000i-0900000000-650dd5a1118bbbfcf6bf
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-000i-0930000000-9285a36e16cdf00b3f71
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0090000000-00981efb4a9571473866
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0390000000-989ff580a7b60b151996
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-0920000000-b78cba83cbf8f1ae48f3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-0910000000-c6d9b3470f4bf20f2031
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-052r-2900000000-33d1372d34f6b06e3a2f
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-000i-0900000000-cb192ec0941c4e4f04b1
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0006-9100000000-1b4c3c2319fbba7de36b
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-cc8e5ee2239e2de92705
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0006-9100000000-d8c6fdb9231ac2c6e939
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-632ba91cd477e5aaf9e5
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-000i-0930000000-6d3be934cd4b9ed750dd
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-379f5383e1bd290db9b6
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00l2-9300000000-65a24aadb3a2b262cacf
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-e8f9aac2c9bfc820dc7d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0900000000-a0601a44cbbc12888cc2
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0900000000-650dd5a1118bbbfcf6bf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0490000000-61c2677e7a4ab4f4c864
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1790000000-c57b67e8d19985858053
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-55e443e480d67bbdccaa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2e4f2f0b956041b7c4f1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-3900000000-b9669596cd5e35383595
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-70b710b006170929b4d0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-116a8d85053da739f5b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0920000000-2b8a9bb94021f1e3440b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-c1d7e96a44d7eb10c39c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052u-5900000000-3b49fc80a294620bd395
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-4900000000-48c6d88284c76c94108f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-3900000000-191a6dcebc20da701a0d
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.0414332
predicted
DarkChem Lite v0.1.0
[M-H]-167.9155332
predicted
DarkChem Lite v0.1.0
[M-H]-168.9635332
predicted
DarkChem Lite v0.1.0
[M-H]-149.04985
predicted
DeepCCS 1.0 (2019)
[M-H]-169.0414332
predicted
DarkChem Lite v0.1.0
[M-H]-167.9155332
predicted
DarkChem Lite v0.1.0
[M-H]-168.9635332
predicted
DarkChem Lite v0.1.0
[M-H]-149.04985
predicted
DeepCCS 1.0 (2019)
[M+H]+169.7581332
predicted
DarkChem Lite v0.1.0
[M+H]+168.6665332
predicted
DarkChem Lite v0.1.0
[M+H]+169.7317332
predicted
DarkChem Lite v0.1.0
[M+H]+151.44542
predicted
DeepCCS 1.0 (2019)
[M+H]+169.7581332
predicted
DarkChem Lite v0.1.0
[M+H]+168.6665332
predicted
DarkChem Lite v0.1.0
[M+H]+169.7317332
predicted
DarkChem Lite v0.1.0
[M+H]+151.44542
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.1629332
predicted
DarkChem Lite v0.1.0
[M+Na]+168.3755332
predicted
DarkChem Lite v0.1.0
[M+Na]+169.6233332
predicted
DarkChem Lite v0.1.0
[M+Na]+158.05357
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.1629332
predicted
DarkChem Lite v0.1.0
[M+Na]+168.3755332
predicted
DarkChem Lite v0.1.0
[M+Na]+169.6233332
predicted
DarkChem Lite v0.1.0
[M+Na]+158.05357
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000195
KEGG Compound
C00294
ChemSpider
5799
BindingDB
50366815
ChEBI
17596
ChEMBL
CHEMBL1556
ZINC
ZINC000008855117
PDBe Ligand
NOS
Wikipedia
Inosine
Predicted Properties
PropertyValueSource
Water Solubility14.3 mg/mLALOGPS
logP-1.7ALOGPS
logP-2Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.93Chemaxon
pKa (Strongest Basic)2.74Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area129.2 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity60.9 m3·mol-1Chemaxon
Polarizability24.6 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon