[(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate

C37H48N10O17S — CID 158312704

IUPAC[(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(O)[C@@H]1O.C[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(O)[C@@H]1O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H23N5O8.C11H17N5O6.C7H8O3S/c1-10(22-19(29)31-7-11-5-3-2-4-6-11)18(28)30-8-12-13(25)14(26)17(32-12)24-9-21-16(23-24)15(20)27;1-4(12)11(20)21-2-5-6(17)7(18)10(22-5)16-3-14-9(15-16)8(13)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9-10,12-14,17,25-26H,7-8H2,1H3,(H2,20,27)(H,22,29);3-7,10,17-18H,2,12H2,1H3,(H2,13,19);2-5H,1H3,(H,8,9,10)/t10-,12+,13+,14?,17+;4-,5+,6+,7?,10+;/m00./s1
InChIKeyJVLMMPHPQZNTQB-RPVZDQPTSA-N
MW936.91 g/mol
LogP-4.08
Rot. Bonds14

About [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate

[(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate (PubChem CID 158312704) has the molecular formula C37H48N10O17S and a molecular weight of 936.91 g/mol. Its IUPAC name is [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate
PubChem CID158312704
Molecular FormulaC37H48N10O17S
Molecular Weight936.91 g/mol
Exact Mass936.29
IUPAC Name[(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(O)[C@@H]1O.C[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(O)[C@@H]1O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H23N5O8.C11H17N5O6.C7H8O3S/c1-10(22-19(29)31-7-11-5-3-2-4-6-11)18(28)30-8-12-13(25)14(26)17(32-12)24-9-21-16(23-24)15(20)27;1-4(12)11(20)21-2-5-6(17)7(18)10(22-5)16-3-14-9(15-16)8(13)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9-10,12-14,17,25-26H,7-8H2,1H3,(H2,20,27)(H,22,29);3-7,10,17-18H,2,12H2,1H3,(H2,13,19);2-5H,1H3,(H,8,9,10)/t10-,12+,13+,14?,17+;4-,5+,6+,7?,10+;/m00./s1
InChIKeyJVLMMPHPQZNTQB-RPVZDQPTSA-N
XLogP-4.08
TPSA422.75 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.91
LogP ≤ 5-4.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate with MolForge

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Related Compounds

benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59034330
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669
dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 57369811
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 14153509
[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122150
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13134890
4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 11003739
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,5R)-2,6-diamino-5-hydroxyhexanoate
CID 10221855
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate
CID 158033045
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481982

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate (CID 158312704) is [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate is C[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(O)[C@@H]1O.C[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(O)[C@@H]1O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate?
The InChIKey is JVLMMPHPQZNTQB-RPVZDQPTSA-N. The full InChI is InChI=1S/C19H23N5O8.C11H17N5O6.C7H8O3S/c1-10(22-19(29)31-7-11-5-3-2-4-6-11)18(28)30-8-12-13(25)14(26)17(32-12)24-9-21-16(23-24)15(20)27;1-4(12)11(20)21-2-5-6(17)7(18)10(22-5)16-3-14-9(15-16)8(13)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9-10,12-14,17,25-26H,7-8H2,1H3,(H2,20,27)(H,22,29);3-7,10,17-18H,2,12H2,1H3,(H2,13,19);2-5H,1H3,(H,8,9,10)/t10-,12+,13+,14?,17+;4-,5+,6+,7?,10+;/m00./s1.
What are the key properties of [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate?
[(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate has a molecular weight of 936.91 g/mol, XLogP of -4.08, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate is sourced from PubChem (CID 158312704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).