2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile

C13H16N6O4 — CID 173247075

IUPAC2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile
SMILESCC(C#N)C1C(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C13H16N6O4/c1-5(2-14)7-6(3-20)23-12(9(7)21)19-4-16-8-10(19)17-13(15)18-11(8)22/h4-7,9,12,20-21H,3H2,1H3,(H3,15,17,18,22)/t5?,6-,7?,9?,12-/m1/s1
InChIKeyHUHADBSGSCNZGV-VTIQDZQRSA-N
MW320.31 g/mol
LogP-1.27
Rot. Bonds3

About 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile

2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile (PubChem CID 173247075) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile.

Molecular Properties

Compound Name2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile
PubChem CID173247075
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile
SMILESCC(C#N)C1C(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C13H16N6O4/c1-5(2-14)7-6(3-20)23-12(9(7)21)19-4-16-8-10(19)17-13(15)18-11(8)22/h4-7,9,12,20-21H,3H2,1H3,(H3,15,17,18,22)/t5?,6-,7?,9?,12-/m1/s1
InChIKeyHUHADBSGSCNZGV-VTIQDZQRSA-N
XLogP-1.27
TPSA163.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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
(2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile
CID 135447743
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-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 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile?
The IUPAC name of 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile (CID 173247075) is 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile.
What is the SMILES notation for 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile?
The canonical SMILES for 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile is CC(C#N)C1C(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.
What is the InChIKey of 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile?
The InChIKey is HUHADBSGSCNZGV-VTIQDZQRSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-5(2-14)7-6(3-20)23-12(9(7)21)19-4-16-8-10(19)17-13(15)18-11(8)22/h4-7,9,12,20-21H,3H2,1H3,(H3,15,17,18,22)/t5?,6-,7?,9?,12-/m1/s1.
What are the key properties of 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile?
2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile has a molecular weight of 320.31 g/mol, XLogP of -1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile is sourced from PubChem (CID 173247075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).