7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione

C17H19ClN4O3S — CID 3775112

IUPAC7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN4O3S/c1-10(23)9-26-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)8-11-6-4-5-7-12(11)18/h4-7,10,23H,8-9H2,1-3H3
InChIKeyPJCDQBUHNSLQIQ-UHFFFAOYSA-N
MW394.88 g/mol
LogP1.61
Rot. Bonds5

About 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3775112) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3775112
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN4O3S/c1-10(23)9-26-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)8-11-6-4-5-7-12(11)18/h4-7,10,23H,8-9H2,1-3H3
InChIKeyPJCDQBUHNSLQIQ-UHFFFAOYSA-N
XLogP1.61
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1124893
3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
CID 3957895
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 6958535
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione (CID 3775112) is 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione is CC(O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is PJCDQBUHNSLQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-10(23)9-26-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)8-11-6-4-5-7-12(11)18/h4-7,10,23H,8-9H2,1-3H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 394.88 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3775112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).