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

C12H15N5O3 — CID 135497016

IUPAC9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES[H]/N=C(\C)[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO
InChIInChI=1S/C12H15N5O3/c1-6(13)7-2-9(20-8(7)3-18)17-5-16-10-11(17)14-4-15-12(10)19/h4-5,7-9,13,18H,2-3H2,1H3,(H,14,15,19)/b13-6+/t7-,8-,9-/m1/s1
InChIKeyZPRWKKMDEBKTPT-IOLVEUEHSA-N
MW277.28 g/mol
LogP0.06
Rot. Bonds3

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

9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135497016) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135497016
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES[H]/N=C(\C)[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO
InChIInChI=1S/C12H15N5O3/c1-6(13)7-2-9(20-8(7)3-18)17-5-16-10-11(17)14-4-15-12(10)19/h4-5,7-9,13,18H,2-3H2,1H3,(H,14,15,19)/b13-6+/t7-,8-,9-/m1/s1
InChIKeyZPRWKKMDEBKTPT-IOLVEUEHSA-N
XLogP0.06
TPSA116.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162130379
9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 172642337
2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one
CID 135494503
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
CID 174945828
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135497016) is 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is [H]/N=C(\C)[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO.
What is the InChIKey of 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is ZPRWKKMDEBKTPT-IOLVEUEHSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-6(13)7-2-9(20-8(7)3-18)17-5-16-10-11(17)14-4-15-12(10)19/h4-5,7-9,13,18H,2-3H2,1H3,(H,14,15,19)/b13-6+/t7-,8-,9-/m1/s1.
What are the key properties of 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 277.28 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135497016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).