8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one

C18H24N4O6S — CID 166710717

IUPAC8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one
SMILESCCOc1ccc(OC)cc1CS(=O)(=O)c1nc2c(n1C)C(=O)N(C)C(O)N2C
InChIInChI=1S/C18H24N4O6S/c1-6-28-13-8-7-12(27-5)9-11(13)10-29(25,26)17-19-15-14(20(17)2)16(23)22(4)18(24)21(15)3/h7-9,18,24H,6,10H2,1-5H3
InChIKeyOSZJYRZPDHCZJQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP0.60
Rot. Bonds6

About 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one

8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one (PubChem CID 166710717) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one.

Molecular Properties

Compound Name8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one
PubChem CID166710717
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one
SMILESCCOc1ccc(OC)cc1CS(=O)(=O)c1nc2c(n1C)C(=O)N(C)C(O)N2C
InChIInChI=1S/C18H24N4O6S/c1-6-28-13-8-7-12(27-5)9-11(13)10-29(25,26)17-19-15-14(20(17)2)16(23)22(4)18(24)21(15)3/h7-9,18,24H,6,10H2,1-5H3
InChIKeyOSZJYRZPDHCZJQ-UHFFFAOYSA-N
XLogP0.60
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-1,3,7-trimethylpurine-2,6-dione
CID 146283139
1-(2-ethoxy-5-methoxyphenyl)-N-methylmethanamine
CID 43276259
(2-ethoxy-4-methoxyphenyl)methanol
CID 61267380
(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
CID 2282376
N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423
2-[(2-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 97179200
N-[(2-ethoxy-4-methoxyphenyl)methyl]hydroxylamine
CID 117287000
3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole
CID 47217757
methyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998049
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3,4-diethoxybenzenesulfonamide
CID 35404554
2-ethoxy-4-methoxy-1-(methoxymethoxy)benzene
CID 118066872
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204

Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one?
The IUPAC name of 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one (CID 166710717) is 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one.
What is the SMILES notation for 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one?
The canonical SMILES for 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one is CCOc1ccc(OC)cc1CS(=O)(=O)c1nc2c(n1C)C(=O)N(C)C(O)N2C.
What is the InChIKey of 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one?
The InChIKey is OSZJYRZPDHCZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-6-28-13-8-7-12(27-5)9-11(13)10-29(25,26)17-19-15-14(20(17)2)16(23)22(4)18(24)21(15)3/h7-9,18,24H,6,10H2,1-5H3.
What are the key properties of 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one?
8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one has a molecular weight of 424.48 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethoxy-5-methoxyphenyl)methylsulfonyl]-2-hydroxy-1,3,7-trimethyl-2H-purin-6-one is sourced from PubChem (CID 166710717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).