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

C12H15N5O3 — CID 155804012

IUPAC2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC=Nc1nc2c(ncn2[C@H]2CC[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O3/c1-2-13-12-15-10-9(11(19)16-12)14-6-17(10)8-4-3-7(5-18)20-8/h2,6-8,18H,3-5H2,1H3,(H,15,16,19)/t7-,8+/m0/s1
InChIKeyKLZCFRHKIXQBFJ-JGVFFNPUSA-N
MW277.28 g/mol
LogP0.51
Rot. Bonds3

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

2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 155804012) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID155804012
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC=Nc1nc2c(ncn2[C@H]2CC[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O3/c1-2-13-12-15-10-9(11(19)16-12)14-6-17(10)8-4-3-7(5-18)20-8/h2,6-8,18H,3-5H2,1H3,(H,15,16,19)/t7-,8+/m0/s1
InChIKeyKLZCFRHKIXQBFJ-JGVFFNPUSA-N
XLogP0.51
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one
CID 177463018
1,2-diamino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 130402904
[(2S)-5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methanol
CID 143654262
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 10037092
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 142386439
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
[(2S,5R)-5-(6-nitrosopurin-9-yl)oxolan-2-yl]methanol
CID 57107632
[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386
acetylene;[(2S)-5-(6-amino-2-ethylpurin-9-yl)oxolan-2-yl]methanol
CID 169190113

Frequently Asked Questions

What is the IUPAC name of 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 155804012) is 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CC=Nc1nc2c(ncn2[C@H]2CC[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is KLZCFRHKIXQBFJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-2-13-12-15-10-9(11(19)16-12)14-6-17(10)8-4-3-7(5-18)20-8/h2,6-8,18H,3-5H2,1H3,(H,15,16,19)/t7-,8+/m0/s1.
What are the key properties of 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 277.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 155804012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).