[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate

C18H30N6O5S — CID 118933636

IUPAC[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate
SMILESCCS[C@H]1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1O[C@H]1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1OC(C)=O
InChIInChI=1S/C18H30N6O5S/c1-7-30-18-16(9(3)14(22-24-20)11(5)27-18)29-17-15(28-12(6)25)8(2)13(21-23-19)10(4)26-17/h8-11,13-18H,7H2,1-6H3/t8-,9-,10?,11?,13-,14-,15?,16?,17+,18+/m0/s1
InChIKeyRNVQBZJAQBTWRC-QVMZFXOPSA-N
MW442.54 g/mol
LogP4.18
Rot. Bonds7

About [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate

[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate (PubChem CID 118933636) has the molecular formula C18H30N6O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate
PubChem CID118933636
Molecular FormulaC18H30N6O5S
Molecular Weight442.54 g/mol
Exact Mass442.20
IUPAC Name[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate
SMILESCCS[C@H]1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1O[C@H]1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1OC(C)=O
InChIInChI=1S/C18H30N6O5S/c1-7-30-18-16(9(3)14(22-24-20)11(5)27-18)29-17-15(28-12(6)25)8(2)13(21-23-19)10(4)26-17/h8-11,13-18H,7H2,1-6H3/t8-,9-,10?,11?,13-,14-,15?,16?,17+,18+/m0/s1
InChIKeyRNVQBZJAQBTWRC-QVMZFXOPSA-N
XLogP4.18
TPSA151.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate with MolForge

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Related Compounds

[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
CID 90700770
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
(2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol
CID 132527253
[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate
CID 11330747
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate
CID 45045866
(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
CID 3420184

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate (CID 118933636) is [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate is CCS[C@H]1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1O[C@H]1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate?
The InChIKey is RNVQBZJAQBTWRC-QVMZFXOPSA-N. The full InChI is InChI=1S/C18H30N6O5S/c1-7-30-18-16(9(3)14(22-24-20)11(5)27-18)29-17-15(28-12(6)25)8(2)13(21-23-19)10(4)26-17/h8-11,13-18H,7H2,1-6H3/t8-,9-,10?,11?,13-,14-,15?,16?,17+,18+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate?
[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate has a molecular weight of 442.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 118933636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).