[(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

C6H12N3O8P — CID 101340733

IUPAC[(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES[N-]=[N+]=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12N3O8P/c7-9-8-3-5(12)4(11)2(1-10)16-6(3)17-18(13,14)15/h2-6,10-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6?/m1/s1
InChIKeyNEGHKWHNUICPRU-GASJEMHNSA-N
MW285.15 g/mol
LogP-1.79
Rot. Bonds4

About [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

[(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate (PubChem CID 101340733) has the molecular formula C6H12N3O8P and a molecular weight of 285.15 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
PubChem CID101340733
Molecular FormulaC6H12N3O8P
Molecular Weight285.15 g/mol
Exact Mass285.04
IUPAC Name[(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES[N-]=[N+]=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12N3O8P/c7-9-8-3-5(12)4(11)2(1-10)16-6(3)17-18(13,14)15/h2-6,10-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6?/m1/s1
InChIKeyNEGHKWHNUICPRU-GASJEMHNSA-N
XLogP-1.79
TPSA185.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 56964836
[(2R,3R,4S,5S,6S)-5-azido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 91109049
[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 24858318
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol
CID 14464064
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
[(2S,3R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58860456
[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 93126123
(4S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 172641707

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate?
The IUPAC name of [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate (CID 101340733) is [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate is [N-]=[N+]=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate?
The InChIKey is NEGHKWHNUICPRU-GASJEMHNSA-N. The full InChI is InChI=1S/C6H12N3O8P/c7-9-8-3-5(12)4(11)2(1-10)16-6(3)17-18(13,14)15/h2-6,10-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6?/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate?
[(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate has a molecular weight of 285.15 g/mol, XLogP of -1.79, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 101340733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).