(3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol

C19H38N3O5S2- — CID 160756304

IUPAC(3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol
SMILESCS[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](C)C1C.CS[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1C.[CH3-]
InChIInChI=1S/C9H17N3O2S.C9H18O3S.CH3/c1-5-6(2)9(15-3)14-7(8(5)13)4-11-12-10;1-5-6(2)9(13-3)12-7(4-10)8(5)11;/h5-9,13H,4H2,1-3H3;5-11H,4H2,1-3H3;1H3/q;;-1/t2*5-,6?,7?,8+,9+;/m11./s1
InChIKeyRXMBVLBSRPAZKP-XQBALKFUSA-N
MW452.66 g/mol
LogP3.17
Rot. Bonds5

About (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol

(3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol (PubChem CID 160756304) has the molecular formula C19H38N3O5S2- and a molecular weight of 452.66 g/mol. Its IUPAC name is (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol
PubChem CID160756304
Molecular FormulaC19H38N3O5S2-
Molecular Weight452.66 g/mol
Exact Mass452.23
IUPAC Name(3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol
SMILESCS[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](C)C1C.CS[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1C.[CH3-]
InChIInChI=1S/C9H17N3O2S.C9H18O3S.CH3/c1-5-6(2)9(15-3)14-7(8(5)13)4-11-12-10;1-5-6(2)9(13-3)12-7(4-10)8(5)11;/h5-9,13H,4H2,1-3H3;5-11H,4H2,1-3H3;1H3/q;;-1/t2*5-,6?,7?,8+,9+;/m11./s1
InChIKeyRXMBVLBSRPAZKP-XQBALKFUSA-N
XLogP3.17
TPSA127.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 53.17
H-Bond Donors ≤ 53
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-2-(azidomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101008658
[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate
CID 91299040
(2S,3S,4S)-2-(azidomethyl)-5-methyloxolane-3,4-diol
CID 164952403
(3,4,5-trimethyl-6-methylsulfanyloxan-2-yl)methanol
CID 20660413
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
2-(azidomethyl)-6-ethyloxane-3,4,5-triol
CID 71122120
(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol
CID 173482510
(2R,4R)-5-(azidomethyl)oxolane-2,3,4-triol
CID 153454209
(2S,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 71165152
(3S,5S)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 130471812
actinium;(3R,4S,5S,6R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 59078250

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol?
The IUPAC name of (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol (CID 160756304) is (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol.
What is the SMILES notation for (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol?
The canonical SMILES for (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol is CS[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](C)C1C.CS[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1C.[CH3-].
What is the InChIKey of (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol?
The InChIKey is RXMBVLBSRPAZKP-XQBALKFUSA-N. The full InChI is InChI=1S/C9H17N3O2S.C9H18O3S.CH3/c1-5-6(2)9(15-3)14-7(8(5)13)4-11-12-10;1-5-6(2)9(13-3)12-7(4-10)8(5)11;/h5-9,13H,4H2,1-3H3;5-11H,4H2,1-3H3;1H3/q;;-1/t2*5-,6?,7?,8+,9+;/m11./s1.
What are the key properties of (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol?
(3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol has a molecular weight of 452.66 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-2-(azidomethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol;carbanide;(3S,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol is sourced from PubChem (CID 160756304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).