[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate

C6H12N3O8P — CID 172641785

IUPAC[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
SMILES[N-]=[N+]=NCC1O[C@H](OP(=O)(O)O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12N3O8P/c7-9-8-1-2-3(10)4(11)5(12)6(16-2)17-18(13,14)15/h2-6,10-12H,1H2,(H2,13,14,15)/t2?,3-,4+,5?,6+/m0/s1
InChIKeyKBAKEEAIYVELKC-NNGXUUBWSA-N
MW285.15 g/mol
LogP-1.79
Rot. Bonds4

About [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate

[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate (PubChem CID 172641785) has the molecular formula C6H12N3O8P and a molecular weight of 285.15 g/mol. Its IUPAC name is [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
PubChem CID172641785
Molecular FormulaC6H12N3O8P
Molecular Weight285.15 g/mol
Exact Mass285.04
IUPAC Name[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
SMILES[N-]=[N+]=NCC1O[C@H](OP(=O)(O)O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12N3O8P/c7-9-8-1-2-3(10)4(11)5(12)6(16-2)17-18(13,14)15/h2-6,10-12H,1H2,(H2,13,14,15)/t2?,3-,4+,5?,6+/m0/s1
InChIKeyKBAKEEAIYVELKC-NNGXUUBWSA-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'}

Analyze [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
(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,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
(2R,3R,4R,5S)-2-(azidomethyl)-5-methoxyoxolane-3,4-diol
CID 130763721
[(2R,3R,4S,5S,6S)-5-azido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 91109049
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
(3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58479315
CID 133112741
CID 133112741
(2S,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 71165152

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate (CID 172641785) is [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate is [N-]=[N+]=NCC1O[C@H](OP(=O)(O)O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The InChIKey is KBAKEEAIYVELKC-NNGXUUBWSA-N. The full InChI is InChI=1S/C6H12N3O8P/c7-9-8-1-2-3(10)4(11)5(12)6(16-2)17-18(13,14)15/h2-6,10-12H,1H2,(H2,13,14,15)/t2?,3-,4+,5?,6+/m0/s1.
What are the key properties of [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-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 [(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 172641785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).