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

C11H12N4O4 — CID 135405747

IUPAC9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1C=C[C@](O)(CO)[C@H]1O
InChIInChI=1S/C11H12N4O4/c16-3-11(19)2-1-6(8(11)17)15-5-14-7-9(15)12-4-13-10(7)18/h1-2,4-6,8,16-17,19H,3H2,(H,12,13,18)/t6-,8+,11+/m1/s1
InChIKeyFVAVBVBTZQBYBJ-ZYAQMDEOSA-N
MW264.24 g/mol
LogP-1.69
Rot. Bonds2

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

9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one (PubChem CID 135405747) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
PubChem CID135405747
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1C=C[C@](O)(CO)[C@H]1O
InChIInChI=1S/C11H12N4O4/c16-3-11(19)2-1-6(8(11)17)15-5-14-7-9(15)12-4-13-10(7)18/h1-2,4-6,8,16-17,19H,3H2,(H,12,13,18)/t6-,8+,11+/m1/s1
InChIKeyFVAVBVBTZQBYBJ-ZYAQMDEOSA-N
XLogP-1.69
TPSA124.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-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

9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
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
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
CID 135489906
9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 136797911
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136649956
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905
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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The IUPAC name of 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one (CID 135405747) is 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1C=C[C@](O)(CO)[C@H]1O.
What is the InChIKey of 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The InChIKey is FVAVBVBTZQBYBJ-ZYAQMDEOSA-N. The full InChI is InChI=1S/C11H12N4O4/c16-3-11(19)2-1-6(8(11)17)15-5-14-7-9(15)12-4-13-10(7)18/h1-2,4-6,8,16-17,19H,3H2,(H,12,13,18)/t6-,8+,11+/m1/s1.
What are the key properties of 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one has a molecular weight of 264.24 g/mol, XLogP of -1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135405747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).