9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide

C17H19N5O3 — CID 5310588

IUPAC9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21
InChIInChI=1S/C17H19N5O3/c1-9(2)8-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)10-6-4-5-7-11(10)25-3/h4-7,9H,8H2,1-3H3,(H2,18,23)(H,21,24)
InChIKeyRHCGHKASEVWCKZ-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.41
Rot. Bonds5

About 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide

9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 5310588) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID5310588
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21
InChIInChI=1S/C17H19N5O3/c1-9(2)8-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)10-6-4-5-7-11(10)25-3/h4-7,9H,8H2,1-3H3,(H2,18,23)(H,21,24)
InChIKeyRHCGHKASEVWCKZ-UHFFFAOYSA-N
XLogP1.41
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide (CID 5310588) is 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide is COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21.
What is the InChIKey of 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is RHCGHKASEVWCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-9(2)8-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)10-6-4-5-7-11(10)25-3/h4-7,9H,8H2,1-3H3,(H2,18,23)(H,21,24).
What are the key properties of 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide?
9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 5310588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).