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

C11H12N6O4 — CID 135447743

IUPAC(2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile
SMILESN#C[C@@H]1[C@H](O)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1CO
InChIInChI=1S/C11H12N6O4/c12-1-4-5(2-18)21-10(7(4)19)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,10,18-19H,2H2,(H3,13,15,16,20)/t4-,5-,7-,10-/m0/s1
InChIKeyZOQVOWSMGAUYCU-CIXYTLPCSA-N
MW292.26 g/mol
LogP-1.91
Rot. Bonds2

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

(2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile (PubChem CID 135447743) has the molecular formula C11H12N6O4 and a molecular weight of 292.26 g/mol. Its IUPAC name is (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile
PubChem CID135447743
Molecular FormulaC11H12N6O4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name(2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile
SMILESN#C[C@@H]1[C@H](O)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1CO
InChIInChI=1S/C11H12N6O4/c12-1-4-5(2-18)21-10(7(4)19)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,10,18-19H,2H2,(H3,13,15,16,20)/t4-,5-,7-,10-/m0/s1
InChIKeyZOQVOWSMGAUYCU-CIXYTLPCSA-N
XLogP-1.91
TPSA163.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile
CID 173247075
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde
CID 137148772
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893
selenoguanosine
CID 137242518

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile?
The IUPAC name of (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile (CID 135447743) is (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile?
The canonical SMILES for (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile is N#C[C@@H]1[C@H](O)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1CO.
What is the InChIKey of (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile?
The InChIKey is ZOQVOWSMGAUYCU-CIXYTLPCSA-N. The full InChI is InChI=1S/C11H12N6O4/c12-1-4-5(2-18)21-10(7(4)19)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,10,18-19H,2H2,(H3,13,15,16,20)/t4-,5-,7-,10-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile?
(2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile has a molecular weight of 292.26 g/mol, XLogP of -1.91, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile is sourced from PubChem (CID 135447743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).