4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid

C19H13N5O4 — CID 155883013

IUPAC4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid
SMILESNC(=O)c1nc(-c2ccc(C(=O)O)cc2)nc2c1[nH]c(=O)n2-c1ccccc1
InChIInChI=1S/C19H13N5O4/c20-15(25)13-14-17(24(19(28)22-14)12-4-2-1-3-5-12)23-16(21-13)10-6-8-11(9-7-10)18(26)27/h1-9H,(H2,20,25)(H,22,28)(H,26,27)
InChIKeyZIQWXRLSVVVXBM-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.57
Rot. Bonds4

About 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid

4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid (PubChem CID 155883013) has the molecular formula C19H13N5O4 and a molecular weight of 375.34 g/mol. Its IUPAC name is 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid
PubChem CID155883013
Molecular FormulaC19H13N5O4
Molecular Weight375.34 g/mol
Exact Mass375.10
IUPAC Name4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid
SMILESNC(=O)c1nc(-c2ccc(C(=O)O)cc2)nc2c1[nH]c(=O)n2-c1ccccc1
InChIInChI=1S/C19H13N5O4/c20-15(25)13-14-17(24(19(28)22-14)12-4-2-1-3-5-12)23-16(21-13)10-6-8-11(9-7-10)18(26)27/h1-9H,(H2,20,25)(H,22,28)(H,26,27)
InChIKeyZIQWXRLSVVVXBM-UHFFFAOYSA-N
XLogP1.57
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid?
The IUPAC name of 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid (CID 155883013) is 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid.
What is the SMILES notation for 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid?
The canonical SMILES for 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid is NC(=O)c1nc(-c2ccc(C(=O)O)cc2)nc2c1[nH]c(=O)n2-c1ccccc1.
What is the InChIKey of 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid?
The InChIKey is ZIQWXRLSVVVXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O4/c20-15(25)13-14-17(24(19(28)22-14)12-4-2-1-3-5-12)23-16(21-13)10-6-8-11(9-7-10)18(26)27/h1-9H,(H2,20,25)(H,22,28)(H,26,27).
What are the key properties of 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid?
4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid has a molecular weight of 375.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-carbamoyl-8-oxo-9-phenyl-7H-purin-2-yl)benzoic acid is sourced from PubChem (CID 155883013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).