1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione

C18H16ClN7O4S — CID 18593329

IUPAC1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
SMILESCn1cnc([N+](=O)[O-])c1Sc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H16ClN7O4S/c1-22-9-20-14(26(29)30)16(22)31-17-21-13-12(23(17)2)15(27)25(18(28)24(13)3)8-10-4-6-11(19)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyFTDOXNTXRCCNQP-UHFFFAOYSA-N
MW461.89 g/mol
LogP1.93
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione

1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione (PubChem CID 18593329) has the molecular formula C18H16ClN7O4S and a molecular weight of 461.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
PubChem CID18593329
Molecular FormulaC18H16ClN7O4S
Molecular Weight461.89 g/mol
Exact Mass461.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
SMILESCn1cnc([N+](=O)[O-])c1Sc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H16ClN7O4S/c1-22-9-20-14(26(29)30)16(22)31-17-21-13-12(23(17)2)15(27)25(18(28)24(13)3)8-10-4-6-11(19)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyFTDOXNTXRCCNQP-UHFFFAOYSA-N
XLogP1.93
TPSA122.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.89
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione (CID 18593329) is 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione is Cn1cnc([N+](=O)[O-])c1Sc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione?
The InChIKey is FTDOXNTXRCCNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O4S/c1-22-9-20-14(26(29)30)16(22)31-17-21-13-12(23(17)2)15(27)25(18(28)24(13)3)8-10-4-6-11(19)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione has a molecular weight of 461.89 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione is sourced from PubChem (CID 18593329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).