NAV

2'-Monophosphoadenosine-5'-Diphosphoribose

Identification

Generic Name
2'-Monophosphoadenosine-5'-Diphosphoribose
DrugBank Accession Number
DB04497
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 644.3353
Monoisotopic: 644.077129063
Chemical Formula
C15H29N5O17P3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QHNQLFGTVLWISK-MQSGHBOVSA-O
InChI
InChI=1S/C15H28N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h4-6,8-12,14-15,17-18,21-24H,1-3,16H2,(H,28,29)(H,30,31)(H2,25,26,27)/p+1/t5-,6-,8-,9-,10-,11-,12-,14-,15-/m1/s1
IUPAC Name
(6R)-9-[(2R,3R,4R,5R)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-3-(phosphonooxy)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purin-6-aminium
SMILES
[H][C@@]1(O)O[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C3NCN[C@@]4([H])[NH3+])[C@]([H])(OP(O)(O)=O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
131704284
PubChem Substance
46508839
ChemSpider
25057199
PDBe Ligand
APX
PDB Entries
1qmg

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.36 mg/mLALOGPS
logP-1.6ALOGPS
logP-10Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)0.72Chemaxon
pKa (Strongest Basic)6.85Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area337.95 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity133.57 m3·mol-1Chemaxon
Polarizability53.45 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9972
Blood Brain Barrier+0.8094
Caco-2 permeable-0.7299
P-glycoprotein substrateNon-substrate0.6596
P-glycoprotein inhibitor INon-inhibitor0.9474
P-glycoprotein inhibitor IINon-inhibitor0.99
Renal organic cation transporterNon-inhibitor0.9602
CYP450 2C9 substrateNon-substrate0.8456
CYP450 2D6 substrateNon-substrate0.8317
CYP450 3A4 substrateNon-substrate0.5832
CYP450 1A2 substrateNon-inhibitor0.8676
CYP450 2C9 inhibitorNon-inhibitor0.9274
CYP450 2D6 inhibitorNon-inhibitor0.8793
CYP450 2C19 inhibitorNon-inhibitor0.9112
CYP450 3A4 inhibitorNon-inhibitor0.9262
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9619
Ames testNon AMES toxic0.8293
CarcinogenicityNon-carcinogens0.9239
BiodegradationNot ready biodegradable0.8283
Rat acute toxicity2.8115 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9684
hERG inhibition (predictor II)Non-inhibitor0.7669
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.29185
predicted
DeepCCS 1.0 (2019)
[M+H]+196.08963
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.70882
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52