9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide

C16H17N5O3 — CID 7599602

IUPAC9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
SMILESCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(OC)c3)c2n1
InChIInChI=1S/C16H17N5O3/c1-3-5-11-18-12(14(17)22)13-15(19-11)21(16(23)20-13)9-6-4-7-10(8-9)24-2/h4,6-8H,3,5H2,1-2H3,(H2,17,22)(H,20,23)
InChIKeyHJTGYABQPWNBHC-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.17
Rot. Bonds5

About 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide

9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide (PubChem CID 7599602) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
PubChem CID7599602
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
SMILESCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(OC)c3)c2n1
InChIInChI=1S/C16H17N5O3/c1-3-5-11-18-12(14(17)22)13-15(19-11)21(16(23)20-13)9-6-4-7-10(8-9)24-2/h4,6-8H,3,5H2,1-2H3,(H2,17,22)(H,20,23)
InChIKeyHJTGYABQPWNBHC-UHFFFAOYSA-N
XLogP1.17
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The IUPAC name of 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide (CID 7599602) is 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide is CCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(OC)c3)c2n1.
What is the InChIKey of 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The InChIKey is HJTGYABQPWNBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-3-5-11-18-12(14(17)22)13-15(19-11)21(16(23)20-13)9-6-4-7-10(8-9)24-2/h4,6-8H,3,5H2,1-2H3,(H2,17,22)(H,20,23).
What are the key properties of 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide is sourced from PubChem (CID 7599602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).