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

C20H18N6O5S — CID 174957217

IUPAC[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(NCS(=O)O)c3)nc21
InChIInChI=1S/C20H18N6O5S/c1-31-14-8-3-2-7-13(14)26-19-16(24-20(26)28)15(17(21)27)23-18(25-19)11-5-4-6-12(9-11)22-10-32(29)30/h2-9,22H,10H2,1H3,(H2,21,27)(H,24,28)(H,29,30)
InChIKeyPNRCMPUYUKAZSS-UHFFFAOYSA-N
MW454.47 g/mol
LogP1.47
Rot. Bonds7

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

[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid (PubChem CID 174957217) has the molecular formula C20H18N6O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid.

Molecular Properties

Compound Name[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
PubChem CID174957217
Molecular FormulaC20H18N6O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Name[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(NCS(=O)O)c3)nc21
InChIInChI=1S/C20H18N6O5S/c1-31-14-8-3-2-7-13(14)26-19-16(24-20(26)28)15(17(21)27)23-18(25-19)11-5-4-6-12(9-11)22-10-32(29)30/h2-9,22H,10H2,1H3,(H2,21,27)(H,24,28)(H,29,30)
InChIKeyPNRCMPUYUKAZSS-UHFFFAOYSA-N
XLogP1.47
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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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]phenyl]methylcarbamic acid
CID 68895817
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
2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474695
9-(3,4-dimethoxyphenyl)-8-oxo-2-phenyl-7H-purine-6-carboxamide
CID 16810176
9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135787636
2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960096
2-(2,3-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582767
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
2-(1H-indazol-4-yl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474731

Frequently Asked Questions

What is the IUPAC name of [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid?
The IUPAC name of [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid (CID 174957217) is [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid.
What is the SMILES notation for [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid?
The canonical SMILES for [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid is COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(NCS(=O)O)c3)nc21.
What is the InChIKey of [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid?
The InChIKey is PNRCMPUYUKAZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O5S/c1-31-14-8-3-2-7-13(14)26-19-16(24-20(26)28)15(17(21)27)23-18(25-19)11-5-4-6-12(9-11)22-10-32(29)30/h2-9,22H,10H2,1H3,(H2,21,27)(H,24,28)(H,29,30).
What are the key properties of [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid?
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid has a molecular weight of 454.47 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid is sourced from PubChem (CID 174957217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).