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(2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)-N-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}butanamide
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ChemBase ID:
169472
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Molecular Formular:
C13H23N3O8S
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Molecular Mass:
381.40202
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Monoisotopic Mass:
381.12058571
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SMILES and InChIs
SMILES:
[C@H]1([C@@](OC[C@H]([C@@H]1O)O)(O)CNC(=O)[C@@H](C(SN=O)(C)C)NC(=O)C)O
Canonical SMILES:
O[C@H]1[C@@H](O)[C@H](O)CO[C@]1(O)CNC(=O)[C@@H](C(SN=O)(C)C)NC(=O)C
InChI:
InChI=1S/C13H23N3O8S/c1-6(17)15-9(12(2,3)25-16-23)11(21)14-5-13(22)10(20)8(19)7(18)4-24-13/h7-10,18-20,22H,4-5H2,1-3H3,(H,14,21)(H,15,17)/t7-,8-,9+,10+,13-/m1/s1
InChIKey:
PZUYSUGHXUBVOG-JJKYCLHCSA-N
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Cite this record
CBID:169472 http://www.chembase.cn/molecule-169472.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)-N-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}butanamide
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IUPAC Traditional name
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(2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)-N-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}butanamide
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Synonyms
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Fructose-1-SNAP
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1-[[(2S)-2-(Acetylamino)-3-methyl-3-(nitrosothio)-1-oxobutyl]amino]-1-deoxy-β-D-Fructopyranose
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Fructose-1-S-nitroso-N-acetyl-D,L-penicillamine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.628269
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H Acceptors
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9
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H Donor
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6
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LogD (pH = 5.5)
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-2.4263442
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LogD (pH = 7.4)
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-2.4265954
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Log P
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-2.4263408
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Molar Refractivity
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86.7462 cm3
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Polarizability
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34.095222 Å3
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Polar Surface Area
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177.78 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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Green Powder
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent