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

C13H19N5O7S — CID 164842768

IUPAC[(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
SMILES[H]/N=C(\N)S[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](N=[N+]=[N-])C1OC(C)=O
InChIInChI=1S/C13H19N5O7S/c1-5(19)22-4-8-10(23-6(2)20)9(17-18-16)11(24-7(3)21)12(25-8)26-13(14)15/h8-12H,4H2,1-3H3,(H3,14,15)/t8?,9-,10-,11?,12-/m0/s1
InChIKeyFTTNUUMOBNAZPQ-MNALBRSASA-N
MW389.39 g/mol
LogP0.44
Rot. Bonds6

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

[(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate (PubChem CID 164842768) has the molecular formula C13H19N5O7S and a molecular weight of 389.39 g/mol. Its IUPAC name is [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
PubChem CID164842768
Molecular FormulaC13H19N5O7S
Molecular Weight389.39 g/mol
Exact Mass389.10
IUPAC Name[(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
SMILES[H]/N=C(\N)S[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](N=[N+]=[N-])C1OC(C)=O
InChIInChI=1S/C13H19N5O7S/c1-5(19)22-4-8-10(23-6(2)20)9(17-18-16)11(24-7(3)21)12(25-8)26-13(14)15/h8-12H,4H2,1-3H3,(H3,14,15)/t8?,9-,10-,11?,12-/m0/s1
InChIKeyFTTNUUMOBNAZPQ-MNALBRSASA-N
XLogP0.44
TPSA186.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 50.44
H-Bond Donors ≤ 52
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 22823288
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(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
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide
CID 175223035
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(3S,4R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 158503707
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 91691654
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 11977295
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
(3,5-diacetyloxy-6-carbamimidoylsulfanyl-4-methyloxan-2-yl)methyl acetate;[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate;hydrobromide
CID 161472907

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate (CID 164842768) is [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate is [H]/N=C(\N)S[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](N=[N+]=[N-])C1OC(C)=O.
What is the InChIKey of [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is FTTNUUMOBNAZPQ-MNALBRSASA-N. The full InChI is InChI=1S/C13H19N5O7S/c1-5(19)22-4-8-10(23-6(2)20)9(17-18-16)11(24-7(3)21)12(25-8)26-13(14)15/h8-12H,4H2,1-3H3,(H3,14,15)/t8?,9-,10-,11?,12-/m0/s1.
What are the key properties of [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 389.39 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,5-diacetyloxy-4-azido-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 164842768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).