9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one

C13H18N4O5 — CID 140972278

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one
SMILESCC(C)[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O5/c1-6(2)13(10(20)9(19)7(3-18)22-13)17-5-16-8-11(17)14-4-15-12(8)21/h4-7,9-10,18-20H,3H2,1-2H3,(H,14,15,21)/t7-,9-,10-,13-/m1/s1
InChIKeySTXQJYLDHJTBTJ-QYVSTXNMSA-N
MW310.31 g/mol
LogP-1.46
Rot. Bonds3

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one (PubChem CID 140972278) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one
PubChem CID140972278
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one
SMILESCC(C)[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O5/c1-6(2)13(10(20)9(19)7(3-18)22-13)17-5-16-8-11(17)14-4-15-12(8)21/h4-7,9-10,18-20H,3H2,1-2H3,(H,14,15,21)/t7-,9-,10-,13-/m1/s1
InChIKeySTXQJYLDHJTBTJ-QYVSTXNMSA-N
XLogP-1.46
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile
CID 137199683
9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137229377
calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)
CID 140508706
9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-morpholin-2-yloxolan-2-yl]-1H-purin-6-one
CID 174673725
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
CID 135489906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one (CID 140972278) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one is CC(C)[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one?
The InChIKey is STXQJYLDHJTBTJ-QYVSTXNMSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-6(2)13(10(20)9(19)7(3-18)22-13)17-5-16-8-11(17)14-4-15-12(8)21/h4-7,9-10,18-20H,3H2,1-2H3,(H,14,15,21)/t7-,9-,10-,13-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one has a molecular weight of 310.31 g/mol, XLogP of -1.46, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 140972278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).