3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione

C11H12N4O4S — CID 146282996

IUPAC3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(C)c1=O
InChIInChI=1S/C11H12N4O4S/c1-5-6-15-9(16)7-8(14(3)11(15)17)12-10(13(7)2)20(4,18)19/h1H,6H2,2-4H3
InChIKeyUWJDRAIOZFJLHT-UHFFFAOYSA-N
MW296.31 g/mol
LogP-1.53
Rot. Bonds2

About 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione

3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 146282996) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID146282996
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(C)c1=O
InChIInChI=1S/C11H12N4O4S/c1-5-6-15-9(16)7-8(14(3)11(15)17)12-10(13(7)2)20(4,18)19/h1H,6H2,2-4H3
InChIKeyUWJDRAIOZFJLHT-UHFFFAOYSA-N
XLogP-1.53
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 10854256
1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
CID 153298174
3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine
CID 161297640
3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283133
3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 157395062
N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide
CID 146370296
1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72697651
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
3-[3-(2,3-dihydro-1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283050

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione (CID 146282996) is 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is UWJDRAIOZFJLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-5-6-15-9(16)7-8(14(3)11(15)17)12-10(13(7)2)20(4,18)19/h1H,6H2,2-4H3.
What are the key properties of 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione?
3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 296.31 g/mol, XLogP of -1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 146282996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).