[(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate

C8H13N7O5 — CID 175126711

IUPAC[(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate
SMILES[N-]=[N+]=NCC(=O)OC1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C8H13N7O5/c9-5-7(18)6(17)3(1-12-14-10)19-8(5)20-4(16)2-13-15-11/h3,5-8,17-18H,1-2,9H2/t3-,5-,6-,7-,8?/m1/s1
InChIKeyCMSUSNUBVOPYOT-ZQLGFOCFSA-N
MW287.24 g/mol
LogP-1.08
Rot. Bonds5

About [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate

[(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate (PubChem CID 175126711) has the molecular formula C8H13N7O5 and a molecular weight of 287.24 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate
PubChem CID175126711
Molecular FormulaC8H13N7O5
Molecular Weight287.24 g/mol
Exact Mass287.10
IUPAC Name[(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate
SMILES[N-]=[N+]=NCC(=O)OC1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C8H13N7O5/c9-5-7(18)6(17)3(1-12-14-10)19-8(5)20-4(16)2-13-15-11/h3,5-8,17-18H,1-2,9H2/t3-,5-,6-,7-,8?/m1/s1
InChIKeyCMSUSNUBVOPYOT-ZQLGFOCFSA-N
XLogP-1.08
TPSA199.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 5-1.08
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(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
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol
CID 130187897
[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
CID 172641785
(2R,4R)-5-(azidomethyl)oxolane-2,3,4-triol
CID 153454209
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxypropanoate
CID 175537882
(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
dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate
CID 10522707
(3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58479315
(2S,3S,4S,5R,6S)-2-(azidomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101008658

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate?
The IUPAC name of [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate (CID 175126711) is [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate.
What is the SMILES notation for [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate?
The canonical SMILES for [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate is [N-]=[N+]=NCC(=O)OC1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate?
The InChIKey is CMSUSNUBVOPYOT-ZQLGFOCFSA-N. The full InChI is InChI=1S/C8H13N7O5/c9-5-7(18)6(17)3(1-12-14-10)19-8(5)20-4(16)2-13-15-11/h3,5-8,17-18H,1-2,9H2/t3-,5-,6-,7-,8?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate?
[(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate has a molecular weight of 287.24 g/mol, XLogP of -1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl] 2-azidoacetate is sourced from PubChem (CID 175126711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).