2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one

C12H15N5O3 — CID 45039134

IUPAC2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one
SMILESC=C1[C@H](CO)[C@H](O)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21
InChIInChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-9,18-19H,1-3H2,(H2,13,16,20)/t6-,7-,8+,9?/m0/s1
InChIKeyIAVOIUJETMUMJM-VTBDLZGYSA-N
MW277.28 g/mol
LogP-1.75
Rot. Bonds2

About 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one

2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one (PubChem CID 45039134) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one
PubChem CID45039134
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one
SMILESC=C1[C@H](CO)[C@H](O)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21
InChIInChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-9,18-19H,1-3H2,(H2,13,16,20)/t6-,7-,8+,9?/m0/s1
InChIKeyIAVOIUJETMUMJM-VTBDLZGYSA-N
XLogP-1.75
TPSA123.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one
CID 10363308
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one
CID 172653397
[5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 45052522
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol
CID 123328019
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
[1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 75041852

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one (CID 45039134) is 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one is C=C1[C@H](CO)[C@H](O)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21.
What is the InChIKey of 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one?
The InChIKey is IAVOIUJETMUMJM-VTBDLZGYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-9,18-19H,1-3H2,(H2,13,16,20)/t6-,7-,8+,9?/m0/s1.
What are the key properties of 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one?
2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one has a molecular weight of 277.28 g/mol, XLogP of -1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one is sourced from PubChem (CID 45039134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).