(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H25N3O9S — CID 11465308

IUPAC(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C18H25N3O9S/c19-21-20-11-16(30-17-15(27)14(26)12(24)9(6-22)28-17)13(25)10(7-23)29-18(11)31-8-4-2-1-3-5-8/h1-5,9-18,22-27H,6-7H2/t9-,10-,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1
InChIKeyYPPGJZCCIWIVTR-OTAZAQKZSA-N
MW459.48 g/mol
LogP-1.28
Rot. Bonds7

About (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11465308) has the molecular formula C18H25N3O9S and a molecular weight of 459.48 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11465308
Molecular FormulaC18H25N3O9S
Molecular Weight459.48 g/mol
Exact Mass459.13
IUPAC Name(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C18H25N3O9S/c19-21-20-11-16(30-17-15(27)14(26)12(24)9(6-22)28-17)13(25)10(7-23)29-18(11)31-8-4-2-1-3-5-8/h1-5,9-18,22-27H,6-7H2/t9-,10-,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1
InChIKeyYPPGJZCCIWIVTR-OTAZAQKZSA-N
XLogP-1.28
TPSA197.83 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.48
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,5R)-2-[(3S,6R)-6-azido-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 138966127
(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
CID 11404513
(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol
CID 11774852
(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 132537636
(4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 134814349
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 11266468
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol
CID 11645536
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
Actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 20677816
Actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol
CID 20677818
Actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20677822
5-Azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 23115755

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11465308) is (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is [N-]=[N+]=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YPPGJZCCIWIVTR-OTAZAQKZSA-N. The full InChI is InChI=1S/C18H25N3O9S/c19-21-20-11-16(30-17-15(27)14(26)12(24)9(6-22)28-17)13(25)10(7-23)29-18(11)31-8-4-2-1-3-5-8/h1-5,9-18,22-27H,6-7H2/t9-,10-,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 459.48 g/mol, XLogP of -1.28, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11465308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).