[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate

C17H18ClN5O5S — CID 159588233

IUPAC[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cnc(C#N)c(Cl)c2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C17H18ClN5O5S/c1-8-14(7-26-9(2)24)28-17(16(27-10(3)25)15(8)22-23-20)29-11-4-12(18)13(5-19)21-6-11/h4,6,8,14-17H,7H2,1-3H3/t8-,14?,15?,16-,17+/m0/s1
InChIKeyHPJGGIRABLBNCK-VLJGSELGSA-N
MW439.88 g/mol
LogP3.23
Rot. Bonds6

About [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate

[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate (PubChem CID 159588233) has the molecular formula C17H18ClN5O5S and a molecular weight of 439.88 g/mol. Its IUPAC name is [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate
PubChem CID159588233
Molecular FormulaC17H18ClN5O5S
Molecular Weight439.88 g/mol
Exact Mass439.07
IUPAC Name[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cnc(C#N)c(Cl)c2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C17H18ClN5O5S/c1-8-14(7-26-9(2)24)28-17(16(27-10(3)25)15(8)22-23-20)29-11-4-12(18)13(5-19)21-6-11/h4,6,8,14-17H,7H2,1-3H3/t8-,14?,15?,16-,17+/m0/s1
InChIKeyHPJGGIRABLBNCK-VLJGSELGSA-N
XLogP3.23
TPSA147.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate
CID 161027448
[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
CID 167602219
[(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
CID 155570933
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122443372
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122468180
[(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155570821
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 139581445
[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
CID 147853349
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 155251504
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(3R,4S,6R)-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]-3,5-dimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-4-azido-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyloxan-2-yl]methyl acetate
CID 167568582
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 166587004

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate (CID 159588233) is [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cnc(C#N)c(Cl)c2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1C.
What is the InChIKey of [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate?
The InChIKey is HPJGGIRABLBNCK-VLJGSELGSA-N. The full InChI is InChI=1S/C17H18ClN5O5S/c1-8-14(7-26-9(2)24)28-17(16(27-10(3)25)15(8)22-23-20)29-11-4-12(18)13(5-19)21-6-11/h4,6,8,14-17H,7H2,1-3H3/t8-,14?,15?,16-,17+/m0/s1.
What are the key properties of [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate?
[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate has a molecular weight of 439.88 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159588233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).