1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate

C22H24N9O8S3- — CID 157121108

IUPAC1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate
SMILESCC(=O)[O-].Nc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CO[C@H]5[C@@H]4OC[C@H]5N)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C20H21N9O6S3.C2H4O2/c21-10-6-34-17-11(7-35-16(10)17)27-38(32,33)13-5-4-8(9-2-1-3-12-15(9)24-20(22)36-12)14(18(13)37(23,30)31)19-25-28-29-26-19;1-2(3)4/h1-5,10-11,16-17,27H,6-7,21H2,(H2,22,24)(H2,23,30,31)(H,25,26,28,29);1H3,(H,3,4)/p-1/t10-,11+,16-,17-;/m1./s1
InChIKeyGNOPXAGBZMKOCA-FUFUNWMWSA-M
MW638.69 g/mol
LogP-2.10
Rot. Bonds6

About 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate

1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate (PubChem CID 157121108) has the molecular formula C22H24N9O8S3- and a molecular weight of 638.69 g/mol. Its IUPAC name is 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate.

Molecular Properties

Compound Name1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate
PubChem CID157121108
Molecular FormulaC22H24N9O8S3-
Molecular Weight638.69 g/mol
Exact Mass638.09
IUPAC Name1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate
SMILESCC(=O)[O-].Nc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CO[C@H]5[C@@H]4OC[C@H]5N)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C20H21N9O6S3.C2H4O2/c21-10-6-34-17-11(7-35-16(10)17)27-38(32,33)13-5-4-8(9-2-1-3-12-15(9)24-20(22)36-12)14(18(13)37(23,30)31)19-25-28-29-26-19;1-2(3)4/h1-5,10-11,16-17,27H,6-7,21H2,(H2,22,24)(H2,23,30,31)(H,25,26,28,29);1H3,(H,3,4)/p-1/t10-,11+,16-,17-;/m1./s1
InChIKeyGNOPXAGBZMKOCA-FUFUNWMWSA-M
XLogP-2.10
TPSA284.31 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 5-2.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate with MolForge

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Related Compounds

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(6-amino-8-oxabicyclo[3.2.1]octan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310742
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azoniabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 148744568
(2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate
CID 160859605
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
CID 135311036
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311373
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135311128
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311956
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
CID 171930636
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149650
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 159232624
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-(2-pyridin-4-ylethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311666
[amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate
CID 138610739

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate?
The IUPAC name of 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate (CID 157121108) is 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate.
What is the SMILES notation for 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate?
The canonical SMILES for 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate is CC(=O)[O-].Nc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CO[C@H]5[C@@H]4OC[C@H]5N)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate?
The InChIKey is GNOPXAGBZMKOCA-FUFUNWMWSA-M. The full InChI is InChI=1S/C20H21N9O6S3.C2H4O2/c21-10-6-34-17-11(7-35-16(10)17)27-38(32,33)13-5-4-8(9-2-1-3-12-15(9)24-20(22)36-12)14(18(13)37(23,30)31)19-25-28-29-26-19;1-2(3)4/h1-5,10-11,16-17,27H,6-7,21H2,(H2,22,24)(H2,23,30,31)(H,25,26,28,29);1H3,(H,3,4)/p-1/t10-,11+,16-,17-;/m1./s1.
What are the key properties of 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate?
1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate has a molecular weight of 638.69 g/mol, XLogP of -2.10, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate is sourced from PubChem (CID 157121108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).