[(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

C30H38BrClN8O6S2 — CID 167568582

IUPAC[(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
SMILESCC(=O)OCC1O[C@H](Sc2cncc(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C.CC(=O)OCC1O[C@H](Sc2cncc(Cl)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C15H19BrN4O3S.C15H19ClN4O3S/c2*1-8-13(7-22-10(3)21)23-15(9(2)14(8)19-20-17)24-12-4-11(16)5-18-6-12/h2*4-6,8-9,13-15H,7H2,1-3H3/t2*8-,9?,13?,14-,15+/m00/s1
InChIKeyFPGNHISJQGXKLU-DGMVYYDYSA-N
MW786.17 g/mol
LogP8.24
Rot. Bonds10

About [(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

[(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 (PubChem CID 167568582) has the molecular formula C30H38BrClN8O6S2 and a molecular weight of 786.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167568582
Molecular FormulaC30H38BrClN8O6S2
Molecular Weight786.17 g/mol
Exact Mass784.12
IUPAC Name[(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
SMILESCC(=O)OCC1O[C@H](Sc2cncc(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C.CC(=O)OCC1O[C@H](Sc2cncc(Cl)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C15H19BrN4O3S.C15H19ClN4O3S/c2*1-8-13(7-22-10(3)21)23-15(9(2)14(8)19-20-17)24-12-4-11(16)5-18-6-12/h2*4-6,8-9,13-15H,7H2,1-3H3/t2*8-,9?,13?,14-,15+/m00/s1
InChIKeyFPGNHISJQGXKLU-DGMVYYDYSA-N
XLogP8.24
TPSA194.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.17
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1O[C@H](Sc2cncc(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C.CC(=O)OCC1O[C@H](Sc2cncc(Cl)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is FPGNHISJQGXKLU-DGMVYYDYSA-N. The full InChI is InChI=1S/C15H19BrN4O3S.C15H19ClN4O3S/c2*1-8-13(7-22-10(3)21)23-15(9(2)14(8)19-20-17)24-12-4-11(16)5-18-6-12/h2*4-6,8-9,13-15H,7H2,1-3H3/t2*8-,9?,13?,14-,15+/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 786.17 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167568582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).