Metabolite Tenofovir Diphosphate

Name

Tenofovir Diphosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 447.1721
Monoisotopic: 447.011001293

Chemical Formula

C₉H₁₆N₅O₁₀P₃

InChI Key

IACQCQDWSIQSRP-ZCFIWIBFSA-N

InChI

InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1

IUPAC Name

[({[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

SMILES

C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(=O)OP(O)(=O)OP(O)(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002b-3931200000-44372cd9ea519c844fa7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-1bbacc709cbfc09d05b4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-ec6521182d885e417bd0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gkj-0579500000-bdcf5b79e04600e12cc8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00p1-3407900000-1963a70ce5f3f0e2b039
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-1e6f2474edeb48e18795
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9200100000-ad8ab2ff27b8f3681a9f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.8483806	predicted	DarkChem Lite v0.1.0
[M-H]-	160.46202	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.3037806	predicted	DarkChem Lite v0.1.0
[M+H]+	164.22667	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.4769806	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.79196	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 4587147
BindingDB: 50483421
ChEMBL: CHEMBL1236349
ZINC: ZINC000013516370
PDBe Ligand: TNV

Predicted Properties

Property	Value	Source
Water Solubility	3.0 mg/mL	ALOGPS
logP	-0.33	ALOGPS
logP	-3.9	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.02	Chemaxon
pKa (Strongest Basic)	4.74	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	229.44 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	89.28 m³·mol^-1	Chemaxon
Polarizability	33.9 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Tenofovir Diphosphate

Structure for Tenofovir Diphosphate

Collision Cross Sections (CCS)