9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one

C10H12N4O4 — CID 135489906

IUPAC9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1CO[C@@H](CO)[C@@H]1O
InChIInChI=1S/C10H12N4O4/c15-1-6-8(16)5(2-18-6)14-4-13-7-9(14)11-3-12-10(7)17/h3-6,8,15-16H,1-2H2,(H,11,12,17)/t5-,6-,8+/m0/s1
InChIKeyVUDZUOKPXFETKY-VMHSAVOQSA-N
MW252.23 g/mol
LogP-1.59
Rot. Bonds2

About 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one

9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (PubChem CID 135489906) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
PubChem CID135489906
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1CO[C@@H](CO)[C@@H]1O
InChIInChI=1S/C10H12N4O4/c15-1-6-8(16)5(2-18-6)14-4-13-7-9(14)11-3-12-10(7)17/h3-6,8,15-16H,1-2H2,(H,11,12,17)/t5-,6-,8+/m0/s1
InChIKeyVUDZUOKPXFETKY-VMHSAVOQSA-N
XLogP-1.59
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
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-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
(2R,3R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 11425245
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
9-[(2R,3R,4S,5R)-2,3-dideuterio-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175850477
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905

Frequently Asked Questions

What is the IUPAC name of 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?
The IUPAC name of 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (CID 135489906) is 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@H]1CO[C@@H](CO)[C@@H]1O.
What is the InChIKey of 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?
The InChIKey is VUDZUOKPXFETKY-VMHSAVOQSA-N. The full InChI is InChI=1S/C10H12N4O4/c15-1-6-8(16)5(2-18-6)14-4-13-7-9(14)11-3-12-10(7)17/h3-6,8,15-16H,1-2H2,(H,11,12,17)/t5-,6-,8+/m0/s1.
What are the key properties of 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?
9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one has a molecular weight of 252.23 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 135489906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).