6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one

C13H13N5O2 — CID 10989359

IUPAC6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one
SMILESCOc1ccccc1Cn1c(=O)[nH]c2c(N)ncnc21
InChIInChI=1S/C13H13N5O2/c1-20-9-5-3-2-4-8(9)6-18-12-10(17-13(18)19)11(14)15-7-16-12/h2-5,7H,6H2,1H3,(H,17,19)(H2,14,15,16)
InChIKeyNKDODLIAQVSOEU-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.76
Rot. Bonds3

About 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one

6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one (PubChem CID 10989359) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one
PubChem CID10989359
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one
SMILESCOc1ccccc1Cn1c(=O)[nH]c2c(N)ncnc21
InChIInChI=1S/C13H13N5O2/c1-20-9-5-3-2-4-8(9)6-18-12-10(17-13(18)19)11(14)15-7-16-12/h2-5,7H,6H2,1H3,(H,17,19)(H2,14,15,16)
InChIKeyNKDODLIAQVSOEU-UHFFFAOYSA-N
XLogP0.76
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one (CID 10989359) is 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one is COc1ccccc1Cn1c(=O)[nH]c2c(N)ncnc21.
What is the InChIKey of 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one?
The InChIKey is NKDODLIAQVSOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-20-9-5-3-2-4-8(9)6-18-12-10(17-13(18)19)11(14)15-7-16-12/h2-5,7H,6H2,1H3,(H,17,19)(H2,14,15,16).
What are the key properties of 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one?
6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one has a molecular weight of 271.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(2-methoxyphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 10989359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).