[(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine

C30H36F3N7O8S — CID 127050595

IUPAC[(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(-c2ccc(C(F)(F)F)cc2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H21F3N6O8S.C6H15N/c25-24(26,27)12-7-5-11(6-8-12)14-9-15-18(21(28)29-14)30-32-33(15)23-20(36)19(35)17(41-23)10-40-42(38,39)31-22(37)13-3-1-2-4-16(13)34;1-4-7(5-2)6-3/h1-9,17,19-20,23,34-36H,10H2,(H2,28,29)(H,31,37);4-6H2,1-3H3/t17-,19-,20-,23-;/m1./s1
InChIKeyWBAHFPKPLIKLTA-WAHRBHRYSA-N
MW711.72 g/mol
LogP2.46
Rot. Bonds10

About [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine

[(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (PubChem CID 127050595) has the molecular formula C30H36F3N7O8S and a molecular weight of 711.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
PubChem CID127050595
Molecular FormulaC30H36F3N7O8S
Molecular Weight711.72 g/mol
Exact Mass711.23
IUPAC Name[(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(-c2ccc(C(F)(F)F)cc2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H21F3N6O8S.C6H15N/c25-24(26,27)12-7-5-11(6-8-12)14-9-15-18(21(28)29-14)30-32-33(15)23-20(36)19(35)17(41-23)10-40-42(38,39)31-22(37)13-3-1-2-4-16(13)34;1-4-7(5-2)6-3/h1-9,17,19-20,23,34-36H,10H2,(H2,28,29)(H,31,37);4-6H2,1-3H3/t17-,19-,20-,23-;/m1./s1
InChIKeyWBAHFPKPLIKLTA-WAHRBHRYSA-N
XLogP2.46
TPSA215.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.72
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine with MolForge

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Related Compounds

N,N-diethylethanamine;ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
CID 25156674
[(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25156677
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate
CID 145288636
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141
[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 145288547
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide
CID 91096157
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine
CID 25047762
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfamate
CID 89168338
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide
CID 91000620
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide
CID 154948122

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (CID 127050595) is [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is CCN(CC)CC.Nc1nc(-c2ccc(C(F)(F)F)cc2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The InChIKey is WBAHFPKPLIKLTA-WAHRBHRYSA-N. The full InChI is InChI=1S/C24H21F3N6O8S.C6H15N/c25-24(26,27)12-7-5-11(6-8-12)14-9-15-18(21(28)29-14)30-32-33(15)23-20(36)19(35)17(41-23)10-40-42(38,39)31-22(37)13-3-1-2-4-16(13)34;1-4-7(5-2)6-3/h1-9,17,19-20,23,34-36H,10H2,(H2,28,29)(H,31,37);4-6H2,1-3H3/t17-,19-,20-,23-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
[(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine has a molecular weight of 711.72 g/mol, XLogP of 2.46, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is sourced from PubChem (CID 127050595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).