2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide

C18H19N5O3 — CID 51494672

IUPAC2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide
SMILESCc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@@H]4CCCO4)c3n2)c1
InChIInChI=1S/C18H19N5O3/c1-10-4-2-5-11(8-10)16-20-13(15(19)24)14-17(22-16)23(18(25)21-14)9-12-6-3-7-26-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,19,24)(H,21,25)/t12-/m0/s1
InChIKeyZNHXDFYAPSXHKN-LBPRGKRZSA-N
MW353.38 g/mol
LogP1.37
Rot. Bonds4

About 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide

2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide (PubChem CID 51494672) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide
PubChem CID51494672
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide
SMILESCc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@@H]4CCCO4)c3n2)c1
InChIInChI=1S/C18H19N5O3/c1-10-4-2-5-11(8-10)16-20-13(15(19)24)14-17(22-16)23(18(25)21-14)9-12-6-3-7-26-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,19,24)(H,21,25)/t12-/m0/s1
InChIKeyZNHXDFYAPSXHKN-LBPRGKRZSA-N
XLogP1.37
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide (CID 51494672) is 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide is Cc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@@H]4CCCO4)c3n2)c1.
What is the InChIKey of 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide?
The InChIKey is ZNHXDFYAPSXHKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-10-4-2-5-11(8-10)16-20-13(15(19)24)14-17(22-16)23(18(25)21-14)9-12-6-3-7-26-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,19,24)(H,21,25)/t12-/m0/s1.
What are the key properties of 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide?
2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 51494672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).