[(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate

C6H12N3O10P — CID 123610918

IUPAC[(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate
SMILES[N-]=[N+]=NC(O)[C@@H](O)[C@H](O)[C@H](O)C(=O)C(O)OP(=O)(O)O
InChIInChI=1S/C6H12N3O10P/c7-9-8-5(14)3(12)1(10)2(11)4(13)6(15)19-20(16,17)18/h1-3,5-6,10-12,14-15H,(H2,16,17,18)/t1-,2+,3+,5?,6?/m1/s1
InChIKeyJSBYMQXZPJOSHF-QZBWFQCTSA-N
MW317.15 g/mol
LogP-3.31
Rot. Bonds8

About [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate

[(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate (PubChem CID 123610918) has the molecular formula C6H12N3O10P and a molecular weight of 317.15 g/mol. Its IUPAC name is [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate
PubChem CID123610918
Molecular FormulaC6H12N3O10P
Molecular Weight317.15 g/mol
Exact Mass317.03
IUPAC Name[(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate
SMILES[N-]=[N+]=NC(O)[C@@H](O)[C@H](O)[C@H](O)C(=O)C(O)OP(=O)(O)O
InChIInChI=1S/C6H12N3O10P/c7-9-8-5(14)3(12)1(10)2(11)4(13)6(15)19-20(16,17)18/h1-3,5-6,10-12,14-15H,(H2,16,17,18)/t1-,2+,3+,5?,6?/m1/s1
InChIKeyJSBYMQXZPJOSHF-QZBWFQCTSA-N
XLogP-3.31
TPSA233.74 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.15
LogP ≤ 5-3.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
CID 57055187
(2R,3R,4S)-5-azido-2,3,4,5-tetrahydroxypentanal
CID 140534714
3-hydroxy-2-oxo-3-phosphonooxypropanoic acid
CID 11424192
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416
phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate
CID 88507954
dimethyl (2R,3R)-2-azido-3-hydroxybutanedioate
CID 14249484
(3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one
CID 101019622
[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate
CID 174641728
ethyl (2R,3R)-3-azido-2-hydroxybutanoate
CID 10866810
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
[(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
CID 87755792

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate?
The IUPAC name of [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate (CID 123610918) is [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate is [N-]=[N+]=NC(O)[C@@H](O)[C@H](O)[C@H](O)C(=O)C(O)OP(=O)(O)O.
What is the InChIKey of [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate?
The InChIKey is JSBYMQXZPJOSHF-QZBWFQCTSA-N. The full InChI is InChI=1S/C6H12N3O10P/c7-9-8-5(14)3(12)1(10)2(11)4(13)6(15)19-20(16,17)18/h1-3,5-6,10-12,14-15H,(H2,16,17,18)/t1-,2+,3+,5?,6?/m1/s1.
What are the key properties of [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate?
[(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate has a molecular weight of 317.15 g/mol, XLogP of -3.31, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 123610918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).