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

C6H14O11P2 — CID 1495

IUPAC[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyWSMBXSQDFPTODV-UHFFFAOYSA-N
MW324.12 g/mol
LogP-2.31
Rot. Bonds6

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

[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 1495) has the molecular formula C6H14O11P2 and a molecular weight of 324.12 g/mol. Its IUPAC name is [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID1495
Molecular FormulaC6H14O11P2
Molecular Weight324.12 g/mol
Exact Mass324.00
IUPAC Name[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyWSMBXSQDFPTODV-UHFFFAOYSA-N
XLogP-2.31
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.12
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate (CID 1495) is [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OCC1OC(COP(=O)(O)O)C(O)C1O.
What is the InChIKey of [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WSMBXSQDFPTODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate?
[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 324.12 g/mol, XLogP of -2.31, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 1495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).