[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid

C21H18N6O5 — CID 68895817

IUPAC[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(CNC(=O)O)c3)nc21
InChIInChI=1S/C21H18N6O5/c1-32-14-8-3-2-7-13(14)27-19-16(25-20(27)29)15(17(22)28)24-18(26-19)12-6-4-5-11(9-12)10-23-21(30)31/h2-9,23H,10H2,1H3,(H2,22,28)(H,25,29)(H,30,31)
InChIKeyWJWRGBUTLSZKOI-UHFFFAOYSA-N
MW434.41 g/mol
LogP1.65
Rot. Bonds6

About [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid

[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid (PubChem CID 68895817) has the molecular formula C21H18N6O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
PubChem CID68895817
Molecular FormulaC21H18N6O5
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(CNC(=O)O)c3)nc21
InChIInChI=1S/C21H18N6O5/c1-32-14-8-3-2-7-13(14)27-19-16(25-20(27)29)15(17(22)28)24-18(26-19)12-6-4-5-11(9-12)10-23-21(30)31/h2-9,23H,10H2,1H3,(H2,22,28)(H,25,29)(H,30,31)
InChIKeyWJWRGBUTLSZKOI-UHFFFAOYSA-N
XLogP1.65
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(2-methoxyphenyl)-2-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196971
2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196943
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
CID 174957217
2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
9-(2,3-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7599574
9-(3,4-dimethoxyphenyl)-8-oxo-2-phenyl-7H-purine-6-carboxamide
CID 16810176
9-(2,4-dimethoxyphenyl)-8-oxo-2-(4-phenylmethoxyphenyl)-7H-purine-6-carboxamide
CID 16822606
2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960096
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474695
9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135787636
2-(2,3-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582767

Frequently Asked Questions

What is the IUPAC name of [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid (CID 68895817) is [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid is COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(CNC(=O)O)c3)nc21.
What is the InChIKey of [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid?
The InChIKey is WJWRGBUTLSZKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O5/c1-32-14-8-3-2-7-13(14)27-19-16(25-20(27)29)15(17(22)28)24-18(26-19)12-6-4-5-11(9-12)10-23-21(30)31/h2-9,23H,10H2,1H3,(H2,22,28)(H,25,29)(H,30,31).
What are the key properties of [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid?
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid has a molecular weight of 434.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 68895817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).