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

C13H15N5O5 — CID 137199683

IUPAC2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile
SMILESCC(C#N)[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H15N5O5/c1-6(2-14)13(10(21)9(20)7(3-19)23-13)18-5-17-8-11(18)15-4-16-12(8)22/h4-7,9-10,19-21H,3H2,1H3,(H,15,16,22)/t6?,7-,9-,10-,13-/m1/s1
InChIKeyDPGMREVLKOLYTM-ZRURSIFKSA-N
MW321.29 g/mol
LogP-1.96
Rot. Bonds3

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

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile (PubChem CID 137199683) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile
PubChem CID137199683
Molecular FormulaC13H15N5O5
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile
SMILESCC(C#N)[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H15N5O5/c1-6(2-14)13(10(21)9(20)7(3-19)23-13)18-5-17-8-11(18)15-4-16-12(8)22/h4-7,9-10,19-21H,3H2,1H3,(H,15,16,22)/t6?,7-,9-,10-,13-/m1/s1
InChIKeyDPGMREVLKOLYTM-ZRURSIFKSA-N
XLogP-1.96
TPSA157.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile?
The IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile (CID 137199683) is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile?
The canonical SMILES for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile is CC(C#N)[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile?
The InChIKey is DPGMREVLKOLYTM-ZRURSIFKSA-N. The full InChI is InChI=1S/C13H15N5O5/c1-6(2-14)13(10(21)9(20)7(3-19)23-13)18-5-17-8-11(18)15-4-16-12(8)22/h4-7,9-10,19-21H,3H2,1H3,(H,15,16,22)/t6?,7-,9-,10-,13-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile?
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile has a molecular weight of 321.29 g/mol, XLogP of -1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanenitrile is sourced from PubChem (CID 137199683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).