[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride

C15H24ClN3O8S — CID 68914573

IUPAC[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SC(N)=[NH2+].[Cl-]
InChIInChI=1S/C15H23N3O8S.ClH/c1-6(19)18-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17)(H,18,19);1H/t10-,11-,12-,13-,14+;/m1./s1
InChIKeyIFWPNCIZOWSMBN-XHNNQSHGSA-N
MW441.89 g/mol
LogP-5.55
Rot. Bonds6

About [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride

[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride (PubChem CID 68914573) has the molecular formula C15H24ClN3O8S and a molecular weight of 441.89 g/mol. Its IUPAC name is [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride.

Molecular Properties

Compound Name[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
PubChem CID68914573
Molecular FormulaC15H24ClN3O8S
Molecular Weight441.89 g/mol
Exact Mass441.10
IUPAC Name[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SC(N)=[NH2+].[Cl-]
InChIInChI=1S/C15H23N3O8S.ClH/c1-6(19)18-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17)(H,18,19);1H/t10-,11-,12-,13-,14+;/m1./s1
InChIKeyIFWPNCIZOWSMBN-XHNNQSHGSA-N
XLogP-5.55
TPSA168.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 5-5.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 11977295
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 91691654
[(3S,4R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 158503707
[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide
CID 10743572
[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate
CID 134936338
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride?
The IUPAC name of [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride (CID 68914573) is [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride.
What is the SMILES notation for [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride?
The canonical SMILES for [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SC(N)=[NH2+].[Cl-].
What is the InChIKey of [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride?
The InChIKey is IFWPNCIZOWSMBN-XHNNQSHGSA-N. The full InChI is InChI=1S/C15H23N3O8S.ClH/c1-6(19)18-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17)(H,18,19);1H/t10-,11-,12-,13-,14+;/m1./s1.
What are the key properties of [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride?
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride has a molecular weight of 441.89 g/mol, XLogP of -5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride is sourced from PubChem (CID 68914573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).