8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione

C18H18N4O6S — CID 146283118

IUPAC8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CCO)n2C)n(CC#Cc2cccc(O)c2)c1=O
InChIInChI=1S/C18H18N4O6S/c1-20-14-15(19-17(20)29(27,28)10-9-23)22(18(26)21(2)16(14)25)8-4-6-12-5-3-7-13(24)11-12/h3,5,7,11,23-24H,8-10H2,1-2H3
InChIKeyGYZZLTUXYRVWIL-UHFFFAOYSA-N
MW418.43 g/mol
LogP-1.04
Rot. Bonds4

About 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione

8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione (PubChem CID 146283118) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
PubChem CID146283118
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Name8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CCO)n2C)n(CC#Cc2cccc(O)c2)c1=O
InChIInChI=1S/C18H18N4O6S/c1-20-14-15(19-17(20)29(27,28)10-9-23)22(18(26)21(2)16(14)25)8-4-6-12-5-3-7-13(24)11-12/h3,5,7,11,23-24H,8-10H2,1-2H3
InChIKeyGYZZLTUXYRVWIL-UHFFFAOYSA-N
XLogP-1.04
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
CID 146283110
N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
CID 146283065
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283133
N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168782532
3-[3-(2,3-dihydro-1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283050
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
N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]prop-2-ynamide
CID 174323752
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-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
CID 174323753
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
CID 146282966
8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione
CID 146283013

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione (CID 146283118) is 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(S(=O)(=O)CCO)n2C)n(CC#Cc2cccc(O)c2)c1=O.
What is the InChIKey of 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione?
The InChIKey is GYZZLTUXYRVWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c1-20-14-15(19-17(20)29(27,28)10-9-23)22(18(26)21(2)16(14)25)8-4-6-12-5-3-7-13(24)11-12/h3,5,7,11,23-24H,8-10H2,1-2H3.
What are the key properties of 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione?
8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione has a molecular weight of 418.43 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 146283118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).