[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide

C13H19BrN4O8S — CID 175223035

IUPAC[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide
SMILESBr.CC(=O)OC[C@H]1O[C@@H](SNC=O)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C13H18N4O8S.BrH/c1-6(19)22-4-9-11(23-7(2)20)10(16-17-14)12(24-8(3)21)13(25-9)26-15-5-18;/h5,9-13H,4H2,1-3H3,(H,15,18);1H/t9-,10+,11+,12-,13+;/m1./s1
InChIKeyPJRMBUQYFLPBBC-SGMIJDKTSA-N
MW471.29 g/mol
LogP0.79
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide (PubChem CID 175223035) has the molecular formula C13H19BrN4O8S and a molecular weight of 471.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide
PubChem CID175223035
Molecular FormulaC13H19BrN4O8S
Molecular Weight471.29 g/mol
Exact Mass470.01
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide
SMILESBr.CC(=O)OC[C@H]1O[C@@H](SNC=O)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C13H18N4O8S.BrH/c1-6(19)22-4-9-11(23-7(2)20)10(16-17-14)12(24-8(3)21)13(25-9)26-15-5-18;/h5,9-13H,4H2,1-3H3,(H,15,18);1H/t9-,10+,11+,12-,13+;/m1./s1
InChIKeyPJRMBUQYFLPBBC-SGMIJDKTSA-N
XLogP0.79
TPSA165.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate
CID 140942870
[(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 164842768
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 155657451
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 122467908
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 122443420
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2R,3R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 170219424
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
CID 90700770
[(2R,3R,4S,5R)-3,6-diacetyloxy-4-azido-5-(deuteriomethoxy)oxan-2-yl]methyl acetate
CID 155570810

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide (CID 175223035) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide is Br.CC(=O)OC[C@H]1O[C@@H](SNC=O)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide?
The InChIKey is PJRMBUQYFLPBBC-SGMIJDKTSA-N. The full InChI is InChI=1S/C13H18N4O8S.BrH/c1-6(19)22-4-9-11(23-7(2)20)10(16-17-14)12(24-8(3)21)13(25-9)26-15-5-18;/h5,9-13H,4H2,1-3H3,(H,15,18);1H/t9-,10+,11+,12-,13+;/m1./s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide?
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide has a molecular weight of 471.29 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide is sourced from PubChem (CID 175223035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).