(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile

C12H12N6O4 — CID 136608501

IUPAC(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile
SMILESC=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C#N)[C@@H]1O
InChIInChI=1S/C12H12N6O4/c1-14-12(3-19)8(20)6(2-13)11(22-12)18-5-17-7-9(18)15-4-16-10(7)21/h4-6,8,11,19-20H,1,3H2,(H,15,16,21)/t6-,8-,11+,12+/m0/s1
InChIKeyDFGIYJYOSFSIEH-IVOXQJEKSA-N
MW304.27 g/mol
LogP-1.46
Rot. Bonds3

About (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile

(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile (PubChem CID 136608501) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile
PubChem CID136608501
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile
SMILESC=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C#N)[C@@H]1O
InChIInChI=1S/C12H12N6O4/c1-14-12(3-19)8(20)6(2-13)11(22-12)18-5-17-7-9(18)15-4-16-10(7)21/h4-6,8,11,19-20H,1,3H2,(H,15,16,21)/t6-,8-,11+,12+/m0/s1
InChIKeyDFGIYJYOSFSIEH-IVOXQJEKSA-N
XLogP-1.46
TPSA149.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one
CID 136608504
9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136649956
9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 135911972
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-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912012
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 137196659
9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135405747
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-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile?
The IUPAC name of (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile (CID 136608501) is (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile.
What is the SMILES notation for (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile?
The canonical SMILES for (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile is C=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C#N)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile?
The InChIKey is DFGIYJYOSFSIEH-IVOXQJEKSA-N. The full InChI is InChI=1S/C12H12N6O4/c1-14-12(3-19)8(20)6(2-13)11(22-12)18-5-17-7-9(18)15-4-16-10(7)21/h4-6,8,11,19-20H,1,3H2,(H,15,16,21)/t6-,8-,11+,12+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile?
(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile has a molecular weight of 304.27 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 136608501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).