dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate

C13H21N3O9 — CID 10522707

IUPACdimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate
SMILESCOC(=O)CC(CC(=O)OC)O[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H21N3O9/c1-22-8(17)3-6(4-9(18)23-2)24-13-12(21)11(20)10(19)7(25-13)5-15-16-14/h6-7,10-13,19-21H,3-5H2,1-2H3/t7-,10-,11+,12-,13-/m1/s1
InChIKeyBVCIYDXONOBQGR-WPTBKURFSA-N
MW363.32 g/mol
LogP-1.38
Rot. Bonds8

About dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate

dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate (PubChem CID 10522707) has the molecular formula C13H21N3O9 and a molecular weight of 363.32 g/mol. Its IUPAC name is dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate.

Molecular Properties

Compound Namedimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate
PubChem CID10522707
Molecular FormulaC13H21N3O9
Molecular Weight363.32 g/mol
Exact Mass363.13
IUPAC Namedimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate
SMILESCOC(=O)CC(CC(=O)OC)O[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H21N3O9/c1-22-8(17)3-6(4-9(18)23-2)24-13-12(21)11(20)10(19)7(25-13)5-15-16-14/h6-7,10-13,19-21H,3-5H2,1-2H3/t7-,10-,11+,12-,13-/m1/s1
InChIKeyBVCIYDXONOBQGR-WPTBKURFSA-N
XLogP-1.38
TPSA180.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58479315
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
(2R,3S,4S,5R,6R)-2-(azidomethyl)-6-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 15954113
(2R,3R,4R,5S)-2-(azidomethyl)-5-methoxyoxolane-3,4-diol
CID 130763721
methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate
CID 124904997
[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
CID 172641785
(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
[(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate
CID 175126711
2-(azidomethyl)-6-ethyloxane-3,4,5-triol
CID 71122120
(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol
CID 173482510
actinium;(3R,4S,5S,6R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 59078250

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate?
The IUPAC name of dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate (CID 10522707) is dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate.
What is the SMILES notation for dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate?
The canonical SMILES for dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate is COC(=O)CC(CC(=O)OC)O[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate?
The InChIKey is BVCIYDXONOBQGR-WPTBKURFSA-N. The full InChI is InChI=1S/C13H21N3O9/c1-22-8(17)3-6(4-9(18)23-2)24-13-12(21)11(20)10(19)7(25-13)5-15-16-14/h6-7,10-13,19-21H,3-5H2,1-2H3/t7-,10-,11+,12-,13-/m1/s1.
What are the key properties of dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate?
dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate has a molecular weight of 363.32 g/mol, XLogP of -1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate is sourced from PubChem (CID 10522707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).