[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide

C15H23BrN2O9S — CID 10743572

IUPAC[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide
SMILESCC(=O)OC[C@H]1O[C@@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[Br-]
InChIInChI=1S/C15H22N2O9S.BrH/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17);1H/t10-,11-,12+,13-,14+;/m1./s1
InChIKeyQNVDHERXTIAGPT-SXQUUHMTSA-N
MW487.33 g/mol
LogP-5.12
Rot. Bonds6

About [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide

[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide (PubChem CID 10743572) has the molecular formula C15H23BrN2O9S and a molecular weight of 487.33 g/mol. Its IUPAC name is [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide.

Molecular Properties

Compound Name[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide
PubChem CID10743572
Molecular FormulaC15H23BrN2O9S
Molecular Weight487.33 g/mol
Exact Mass486.03
IUPAC Name[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide
SMILESCC(=O)OC[C@H]1O[C@@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[Br-]
InChIInChI=1S/C15H22N2O9S.BrH/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17);1H/t10-,11-,12+,13-,14+;/m1./s1
InChIKeyQNVDHERXTIAGPT-SXQUUHMTSA-N
XLogP-5.12
TPSA166.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 5-5.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate
CID 134936338
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
CID 68914573
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 22823288
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
CID 24893985
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate
CID 124865291
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336

Frequently Asked Questions

What is the IUPAC name of [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide?
The IUPAC name of [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide (CID 10743572) is [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide.
What is the SMILES notation for [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide?
The canonical SMILES for [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide is CC(=O)OC[C@H]1O[C@@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[Br-].
What is the InChIKey of [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide?
The InChIKey is QNVDHERXTIAGPT-SXQUUHMTSA-N. The full InChI is InChI=1S/C15H22N2O9S.BrH/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17);1H/t10-,11-,12+,13-,14+;/m1./s1.
What are the key properties of [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide?
[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide has a molecular weight of 487.33 g/mol, XLogP of -5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide is sourced from PubChem (CID 10743572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).