[(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate

C6H15O15P3 — CID 88507978

IUPAC[(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate
SMILESO=C(CO)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C6H15O15P3/c7-1-3(8)5(9)6(21-24(16,17)18)4(20-23(13,14)15)2-19-22(10,11)12/h4-7,9H,1-2H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t4-,5+,6-/m0/s1
InChIKeyGSAKDIFUBUAIMF-JKUQZMGJSA-N
MW420.09 g/mol
LogP-3.03
Rot. Bonds11

About [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate

[(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate (PubChem CID 88507978) has the molecular formula C6H15O15P3 and a molecular weight of 420.09 g/mol. Its IUPAC name is [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate
PubChem CID88507978
Molecular FormulaC6H15O15P3
Molecular Weight420.09 g/mol
Exact Mass419.96
IUPAC Name[(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate
SMILESO=C(CO)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C6H15O15P3/c7-1-3(8)5(9)6(21-24(16,17)18)4(20-23(13,14)15)2-19-22(10,11)12/h4-7,9H,1-2H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t4-,5+,6-/m0/s1
InChIKeyGSAKDIFUBUAIMF-JKUQZMGJSA-N
XLogP-3.03
TPSA257.81 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.09
LogP ≤ 5-3.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
CID 87755792
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
CID 88507801
[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-phosphonooxypentan-2-yl] dihydrogen phosphate
CID 88508016
[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
CID 126564236
[(2R,3S)-5-amino-2-hydroxy-1-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 162640233
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
CID 135309142
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate (CID 88507978) is [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate is O=C(CO)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)OP(=O)(O)O.
What is the InChIKey of [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate?
The InChIKey is GSAKDIFUBUAIMF-JKUQZMGJSA-N. The full InChI is InChI=1S/C6H15O15P3/c7-1-3(8)5(9)6(21-24(16,17)18)4(20-23(13,14)15)2-19-22(10,11)12/h4-7,9H,1-2H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t4-,5+,6-/m0/s1.
What are the key properties of [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate?
[(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate has a molecular weight of 420.09 g/mol, XLogP of -3.03, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4,6-dihydroxy-5-oxo-1,2-diphosphonooxyhexan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 88507978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).