[(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate

C6H15O15P3 — CID 21365861

IUPAC[(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@H](O)CO[C@@](CO)(OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H15O15P3/c7-2-6(21-24(15,16)17)5(20-23(12,13)14)4(3(8)1-18-6)19-22(9,10)11/h3-5,7-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t3-,4-,5+,6+/m1/s1
InChIKeyGDIXLSHFOCOHNM-ZXXMMSQZSA-N
MW420.09 g/mol
LogP-2.87
Rot. Bonds7

About [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate

[(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate (PubChem CID 21365861) has the molecular formula C6H15O15P3 and a molecular weight of 420.09 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate
PubChem CID21365861
Molecular FormulaC6H15O15P3
Molecular Weight420.09 g/mol
Exact Mass419.96
IUPAC Name[(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@H](O)CO[C@@](CO)(OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H15O15P3/c7-2-6(21-24(15,16)17)5(20-23(12,13)14)4(3(8)1-18-6)19-22(9,10)11/h3-5,7-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t3-,4-,5+,6+/m1/s1
InChIKeyGDIXLSHFOCOHNM-ZXXMMSQZSA-N
XLogP-2.87
TPSA249.97 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.09
LogP ≤ 5-2.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate (CID 21365861) is [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate is O=P(O)(O)O[C@@H]1[C@H](O)CO[C@@](CO)(OP(=O)(O)O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate?
The InChIKey is GDIXLSHFOCOHNM-ZXXMMSQZSA-N. The full InChI is InChI=1S/C6H15O15P3/c7-2-6(21-24(15,16)17)5(20-23(12,13)14)4(3(8)1-18-6)19-22(9,10)11/h3-5,7-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t3-,4-,5+,6+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate?
[(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate has a molecular weight of 420.09 g/mol, XLogP of -2.87, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 21365861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).