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

C13H12N6O4 — CID 137196659

IUPAC(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C#N)[C@@H]1O
InChIInChI=1S/C13H12N6O4/c1-2-13(4-20)8(21)6(3-14)11(23-13)19-5-16-7-9(19)17-12(15)18-10(7)22/h1,5-6,8,11,20-21H,4H2,(H3,15,17,18,22)/t6?,8-,11+,13+/m0/s1
InChIKeyPUVPASPCCLYOAS-RHXDGGNESA-N
MW316.28 g/mol
LogP-1.90
Rot. Bonds2

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

(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile (PubChem CID 137196659) has the molecular formula C13H12N6O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
PubChem CID137196659
Molecular FormulaC13H12N6O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C#N)[C@@H]1O
InChIInChI=1S/C13H12N6O4/c1-2-13(4-20)8(21)6(3-14)11(23-13)19-5-16-7-9(19)17-12(15)18-10(7)22/h1,5-6,8,11,20-21H,4H2,(H3,15,17,18,22)/t6?,8-,11+,13+/m0/s1
InChIKeyPUVPASPCCLYOAS-RHXDGGNESA-N
XLogP-1.90
TPSA163.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161498136
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255
2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136981818
5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 137100612
2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one
CID 144828988
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile?
The IUPAC name of (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile (CID 137196659) is (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile.
What is the SMILES notation for (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile?
The canonical SMILES for (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile is C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C#N)[C@@H]1O.
What is the InChIKey of (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile?
The InChIKey is PUVPASPCCLYOAS-RHXDGGNESA-N. The full InChI is InChI=1S/C13H12N6O4/c1-2-13(4-20)8(21)6(3-14)11(23-13)19-5-16-7-9(19)17-12(15)18-10(7)22/h1,5-6,8,11,20-21H,4H2,(H3,15,17,18,22)/t6?,8-,11+,13+/m0/s1.
What are the key properties of (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile?
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile has a molecular weight of 316.28 g/mol, XLogP of -1.90, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile is sourced from PubChem (CID 137196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).