2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid

C23H22N4O4S — CID 82018291

IUPAC2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
SMILESCC(Sc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H22N4O4S/c1-15(21(29)30)32-22-24-19-18(26(22)13-16-9-5-3-6-10-16)20(28)27(23(31)25(19)2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,29,30)
InChIKeyGCKDTWBZJNDGOA-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.56
Rot. Bonds7

About 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid

2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid (PubChem CID 82018291) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
PubChem CID82018291
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
SMILESCC(Sc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H22N4O4S/c1-15(21(29)30)32-22-24-19-18(26(22)13-16-9-5-3-6-10-16)20(28)27(23(31)25(19)2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,29,30)
InChIKeyGCKDTWBZJNDGOA-UHFFFAOYSA-N
XLogP2.56
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid with MolForge

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Related Compounds

1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
CID 1013499
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid (CID 82018291) is 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid is CC(Sc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid?
The InChIKey is GCKDTWBZJNDGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-15(21(29)30)32-22-24-19-18(26(22)13-16-9-5-3-6-10-16)20(28)27(23(31)25(19)2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid?
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid has a molecular weight of 450.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid is sourced from PubChem (CID 82018291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).