1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione

C20H18N4O4S — CID 11861292

IUPAC1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3[S@](C)=O)c2=O)cc1
InChIInChI=1S/C20H18N4O4S/c1-28-14-9-7-13(8-10-14)11-23-19(25)17-18(22-12-21-17)24(20(23)26)15-5-3-4-6-16(15)29(2)27/h3-10,12H,11H2,1-2H3,(H,21,22)/t29-/m0/s1
InChIKeyKDJBPAURBKQHDU-LJAQVGFWSA-N
MW410.46 g/mol
LogP1.67
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione

1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione (PubChem CID 11861292) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione
PubChem CID11861292
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3[S@](C)=O)c2=O)cc1
InChIInChI=1S/C20H18N4O4S/c1-28-14-9-7-13(8-10-14)11-23-19(25)17-18(22-12-21-17)24(20(23)26)15-5-3-4-6-16(15)29(2)27/h3-10,12H,11H2,1-2H3,(H,21,22)/t29-/m0/s1
InChIKeyKDJBPAURBKQHDU-LJAQVGFWSA-N
XLogP1.67
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione
CID 2823236
1-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-7H-purine-2,6-dione
CID 2823539
3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione
CID 175928852
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
CID 101399407
1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 129249905
1-[(4-methoxyphenyl)methyl]quinoxalin-2-one
CID 15497841
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
CID 2823285
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
3-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879749

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione (CID 11861292) is 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione is COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3[S@](C)=O)c2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione?
The InChIKey is KDJBPAURBKQHDU-LJAQVGFWSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-28-14-9-7-13(8-10-14)11-23-19(25)17-18(22-12-21-17)24(20(23)26)15-5-3-4-6-16(15)29(2)27/h3-10,12H,11H2,1-2H3,(H,21,22)/t29-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione?
1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione has a molecular weight of 410.46 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[2-[(S)-methylsulfinyl]phenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 11861292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).