[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate

C7H16O11P2 — CID 91461260

IUPAC[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1C(O)C(COP(=O)(O)O)OC1(O)COP(=O)(O)O
InChIInChI=1S/C7H16O11P2/c1-4-6(8)5(2-16-19(10,11)12)18-7(4,9)3-17-20(13,14)15/h4-6,8-9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyLLSNNODXBVYWQE-UHFFFAOYSA-N
MW338.14 g/mol
LogP-1.71
Rot. Bonds6

About [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate

[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 91461260) has the molecular formula C7H16O11P2 and a molecular weight of 338.14 g/mol. Its IUPAC name is [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID91461260
Molecular FormulaC7H16O11P2
Molecular Weight338.14 g/mol
Exact Mass338.02
IUPAC Name[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1C(O)C(COP(=O)(O)O)OC1(O)COP(=O)(O)O
InChIInChI=1S/C7H16O11P2/c1-4-6(8)5(2-16-19(10,11)12)18-7(4,9)3-17-20(13,14)15/h4-6,8-9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyLLSNNODXBVYWQE-UHFFFAOYSA-N
XLogP-1.71
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.14
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135053794
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 139025284
[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57324830
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 135075716
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140558629
(3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid
CID 56627390
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 21125049
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 135053793
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid
CID 14380869

Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate (CID 91461260) is [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate is CC1C(O)C(COP(=O)(O)O)OC1(O)COP(=O)(O)O.
What is the InChIKey of [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LLSNNODXBVYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O11P2/c1-4-6(8)5(2-16-19(10,11)12)18-7(4,9)3-17-20(13,14)15/h4-6,8-9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate?
[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 338.14 g/mol, XLogP of -1.71, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 91461260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).