[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane

C8H19O8P — CID 157472776

IUPAC[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane
SMILESC.CCC(O)(CO)C(O)C(=O)COP(=O)(O)O
InChIInChI=1S/C7H15O8P.CH4/c1-2-7(11,4-8)6(10)5(9)3-15-16(12,13)14;/h6,8,10-11H,2-4H2,1H3,(H2,12,13,14);1H4
InChIKeyBVFWQSMIPLDHLH-UHFFFAOYSA-N
MW274.21 g/mol
LogP-1.20
Rot. Bonds7

About [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane

[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane (PubChem CID 157472776) has the molecular formula C8H19O8P and a molecular weight of 274.21 g/mol. Its IUPAC name is [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane.

Molecular Properties

Compound Name[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane
PubChem CID157472776
Molecular FormulaC8H19O8P
Molecular Weight274.21 g/mol
Exact Mass274.08
IUPAC Name[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane
SMILESC.CCC(O)(CO)C(O)C(=O)COP(=O)(O)O
InChIInChI=1S/C7H15O8P.CH4/c1-2-7(11,4-8)6(10)5(9)3-15-16(12,13)14;/h6,8,10-11H,2-4H2,1H3,(H2,12,13,14);1H4
InChIKeyBVFWQSMIPLDHLH-UHFFFAOYSA-N
XLogP-1.20
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
(3-hydroxy-2-oxooctyl) dihydrogen phosphate
CID 87401680
[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
CID 56927755
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
2-oxobutyl dihydrogen phosphate
CID 57029304
[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate
CID 91528277
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one
CID 102063639
(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
CID 157152928
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane?
The IUPAC name of [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane (CID 157472776) is [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane.
What is the SMILES notation for [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane?
The canonical SMILES for [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane is C.CCC(O)(CO)C(O)C(=O)COP(=O)(O)O.
What is the InChIKey of [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane?
The InChIKey is BVFWQSMIPLDHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O8P.CH4/c1-2-7(11,4-8)6(10)5(9)3-15-16(12,13)14;/h6,8,10-11H,2-4H2,1H3,(H2,12,13,14);1H4.
What are the key properties of [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane?
[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane has a molecular weight of 274.21 g/mol, XLogP of -1.20, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane is sourced from PubChem (CID 157472776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).