(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate

C22H27N5O6S — CID 55489624

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(S(=O)(=O)NC3CC3)ccc1C)n2C
InChIInChI=1S/C22H27N5O6S/c1-4-5-10-27-19-18(20(28)24-22(27)30)26(3)17(23-19)12-33-21(29)16-11-15(9-6-13(16)2)34(31,32)25-14-7-8-14/h6,9,11,14,25H,4-5,7-8,10,12H2,1-3H3,(H,24,28,30)
InChIKeyGKIXUSICIQNRMU-UHFFFAOYSA-N
MW489.55 g/mol
LogP1.33
Rot. Bonds9

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate (PubChem CID 55489624) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
PubChem CID55489624
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(S(=O)(=O)NC3CC3)ccc1C)n2C
InChIInChI=1S/C22H27N5O6S/c1-4-5-10-27-19-18(20(28)24-22(27)30)26(3)17(23-19)12-33-21(29)16-11-15(9-6-13(16)2)34(31,32)25-14-7-8-14/h6,9,11,14,25H,4-5,7-8,10,12H2,1-3H3,(H,24,28,30)
InChIKeyGKIXUSICIQNRMU-UHFFFAOYSA-N
XLogP1.33
TPSA145.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate with MolForge

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Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
CID 55403102
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
benzyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679142
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7503979
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55502754
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 55401162

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate (CID 55489624) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(S(=O)(=O)NC3CC3)ccc1C)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The InChIKey is GKIXUSICIQNRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-4-5-10-27-19-18(20(28)24-22(27)30)26(3)17(23-19)12-33-21(29)16-11-15(9-6-13(16)2)34(31,32)25-14-7-8-14/h6,9,11,14,25H,4-5,7-8,10,12H2,1-3H3,(H,24,28,30).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate has a molecular weight of 489.55 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 55489624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).