3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide

C23H31N7O6S — CID 135788436

IUPAC3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
SMILESCCCCn1c(=O)n2cnnc2c2[nH]c(-c3cc(S(=O)(=O)N(CCO)CCO)ccc3OCCC)nc21
InChIInChI=1S/C23H31N7O6S/c1-3-5-8-29-21-19(22-27-24-15-30(22)23(29)33)25-20(26-21)17-14-16(6-7-18(17)36-13-4-2)37(34,35)28(9-11-31)10-12-32/h6-7,14-15,31-32H,3-5,8-13H2,1-2H3,(H,25,26)
InChIKeyKPWZUMBFUSRJNC-UHFFFAOYSA-N
MW533.61 g/mol
LogP1.00
Rot. Bonds13

About 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide

3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide (PubChem CID 135788436) has the molecular formula C23H31N7O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
PubChem CID135788436
Molecular FormulaC23H31N7O6S
Molecular Weight533.61 g/mol
Exact Mass533.21
IUPAC Name3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
SMILESCCCCn1c(=O)n2cnnc2c2[nH]c(-c3cc(S(=O)(=O)N(CCO)CCO)ccc3OCCC)nc21
InChIInChI=1S/C23H31N7O6S/c1-3-5-8-29-21-19(22-27-24-15-30(22)23(29)33)25-20(26-21)17-14-16(6-7-18(17)36-13-4-2)37(34,35)28(9-11-31)10-12-32/h6-7,14-15,31-32H,3-5,8-13H2,1-2H3,(H,25,26)
InChIKeyKPWZUMBFUSRJNC-UHFFFAOYSA-N
XLogP1.00
TPSA167.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788370
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392
6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135484072
8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788386
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788397
N-(4-methylpiperazin-1-yl)-3-[6-(2-methylpropyl)-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl]-4-propoxybenzenesulfonamide
CID 135788451
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 161415886
3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide
CID 136650957
3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
CID 135513456
4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 142072829
N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798117

Frequently Asked Questions

What is the IUPAC name of 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide?
The IUPAC name of 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide (CID 135788436) is 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide is CCCCn1c(=O)n2cnnc2c2[nH]c(-c3cc(S(=O)(=O)N(CCO)CCO)ccc3OCCC)nc21.
What is the InChIKey of 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide?
The InChIKey is KPWZUMBFUSRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O6S/c1-3-5-8-29-21-19(22-27-24-15-30(22)23(29)33)25-20(26-21)17-14-16(6-7-18(17)36-13-4-2)37(34,35)28(9-11-31)10-12-32/h6-7,14-15,31-32H,3-5,8-13H2,1-2H3,(H,25,26).
What are the key properties of 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide?
3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide has a molecular weight of 533.61 g/mol, XLogP of 1.00, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135788436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).