9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide

C20H17N5O5 — CID 135787636

IUPAC9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(O)cc4)nc32)c1OC
InChIInChI=1S/C20H17N5O5/c1-29-13-5-3-4-12(16(13)30-2)25-19-15(23-20(25)28)14(17(21)27)22-18(24-19)10-6-8-11(26)9-7-10/h3-9,26H,1-2H3,(H2,21,27)(H,23,28)
InChIKeyYZTZGCOUPAWPHY-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.60
Rot. Bonds5

About 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide

9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 135787636) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID135787636
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(O)cc4)nc32)c1OC
InChIInChI=1S/C20H17N5O5/c1-29-13-5-3-4-12(16(13)30-2)25-19-15(23-20(25)28)14(17(21)27)22-18(24-19)10-6-8-11(26)9-7-10/h3-9,26H,1-2H3,(H2,21,27)(H,23,28)
InChIKeyYZTZGCOUPAWPHY-UHFFFAOYSA-N
XLogP1.60
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

9-(2,3-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7599574
2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196943
9-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135680402
9-(2,3-dimethoxyphenyl)-2-ethyl-8-oxo-7H-purine-6-carboxamide
CID 7599567
9-(2-methoxyphenyl)-2-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196971
2-(2,3-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582767
2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
9-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267838
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
9-(3,4-dimethoxyphenyl)-8-oxo-2-phenyl-7H-purine-6-carboxamide
CID 16810176
2-(3,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603359
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
CID 68895817

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 135787636) is 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(O)cc4)nc32)c1OC.
What is the InChIKey of 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is YZTZGCOUPAWPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-29-13-5-3-4-12(16(13)30-2)25-19-15(23-20(25)28)14(17(21)27)22-18(24-19)10-6-8-11(26)9-7-10/h3-9,26H,1-2H3,(H2,21,27)(H,23,28).
What are the key properties of 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 135787636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).