9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one

C13H13N5O4 — CID 136608504

IUPAC9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@@H]1[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@](CO)(N=C)[C@H]1O
InChIInChI=1S/C13H13N5O4/c1-3-7-9(20)13(4-19,14-2)22-12(7)18-6-17-8-10(18)15-5-16-11(8)21/h1,5-7,9,12,19-20H,2,4H2,(H,15,16,21)/t7-,9-,12+,13+/m0/s1
InChIKeyKWXLTHXGHYRIPD-LYDNSBFWSA-N
MW303.28 g/mol
LogP-1.35
Rot. Bonds3

About 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one

9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136608504) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one
PubChem CID136608504
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@@H]1[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@](CO)(N=C)[C@H]1O
InChIInChI=1S/C13H13N5O4/c1-3-7-9(20)13(4-19,14-2)22-12(7)18-6-17-8-10(18)15-5-16-11(8)21/h1,5-7,9,12,19-20H,2,4H2,(H,15,16,21)/t7-,9-,12+,13+/m0/s1
InChIKeyKWXLTHXGHYRIPD-LYDNSBFWSA-N
XLogP-1.35
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile
CID 136608501
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,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912012
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135405747
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 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one (CID 136608504) is 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one is C#C[C@@H]1[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@](CO)(N=C)[C@H]1O.
What is the InChIKey of 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is KWXLTHXGHYRIPD-LYDNSBFWSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-3-7-9(20)13(4-19,14-2)22-12(7)18-6-17-8-10(18)15-5-16-11(8)21/h1,5-7,9,12,19-20H,2,4H2,(H,15,16,21)/t7-,9-,12+,13+/m0/s1.
What are the key properties of 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 303.28 g/mol, XLogP of -1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136608504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).