(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile

C12H12N6O4 — CID 139473895

IUPAC(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile
SMILESN#C[C@]1(CO)C(=O)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C12H12N6O4/c13-2-12(3-19)6(20)1-5(8(12)21)18-4-15-7-9(18)16-11(14)17-10(7)22/h4-6,19-20H,1,3H2,(H3,14,16,17,22)/t5-,6-,12+/m0/s1
InChIKeyGZQRIQJLPNVHEX-AWXIBCPOSA-N
MW304.27 g/mol
LogP-1.92
Rot. Bonds2

About (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile

(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile (PubChem CID 139473895) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile
PubChem CID139473895
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile
SMILESN#C[C@]1(CO)C(=O)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C12H12N6O4/c13-2-12(3-19)6(20)1-5(8(12)21)18-4-15-7-9(18)16-11(14)17-10(7)22/h4-6,19-20H,1,3H2,(H3,14,16,17,22)/t5-,6-,12+/m0/s1
InChIKeyGZQRIQJLPNVHEX-AWXIBCPOSA-N
XLogP-1.92
TPSA170.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(1S,3S,4S)-3-(fluoromethyl)-4-hydroxy-3-(hydroxymethyl)-2-oxocyclopentyl]-1H-purin-6-one
CID 139473656
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
5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 137100612
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(1S,2Z,3S,4S)-2-(chloromethylidene)-4-hydroxy-3-(hydroxymethyl)-3-isocyanocyclopentyl]-1H-purin-6-one
CID 153430062
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-cyano-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156903576

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile (CID 139473895) is (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile is N#C[C@]1(CO)C(=O)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O.
What is the InChIKey of (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile?
The InChIKey is GZQRIQJLPNVHEX-AWXIBCPOSA-N. The full InChI is InChI=1S/C12H12N6O4/c13-2-12(3-19)6(20)1-5(8(12)21)18-4-15-7-9(18)16-11(14)17-10(7)22/h4-6,19-20H,1,3H2,(H3,14,16,17,22)/t5-,6-,12+/m0/s1.
What are the key properties of (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile?
(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile has a molecular weight of 304.27 g/mol, XLogP of -1.92, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-(hydroxymethyl)-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 139473895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).