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

C15H23N3O8S — CID 11977295

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
SMILES[H]/N=C(\N)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C15H23N3O8S/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)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyHKFFTLKKGVRASK-KSTCHIGDSA-N
MW405.43 g/mol
LogP-0.73
Rot. Bonds6

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

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate (PubChem CID 11977295) has the molecular formula C15H23N3O8S and a molecular weight of 405.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
PubChem CID11977295
Molecular FormulaC15H23N3O8S
Molecular Weight405.43 g/mol
Exact Mass405.12
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
SMILES[H]/N=C(\N)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C15H23N3O8S/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)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyHKFFTLKKGVRASK-KSTCHIGDSA-N
XLogP-0.73
TPSA167.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
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

[(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
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 22823288
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
CID 68914573
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(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
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate (CID 11977295) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate is [H]/N=C(\N)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is HKFFTLKKGVRASK-KSTCHIGDSA-N. The full InChI is InChI=1S/C15H23N3O8S/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)/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 405.43 g/mol, XLogP of -0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 11977295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).