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

C5H13O13P3 — CID 141242821

IUPAC[(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](OP(=O)(O)O)COC[C@H]1OP(=O)(O)O
InChIInChI=1S/C5H13O13P3/c6-19(7,8)16-3-1-15-2-4(17-20(9,10)11)5(3)18-21(12,13)14/h3-5H,1-2H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5?
InChIKeyDOEIHGTYMAYSJC-NGQZWQHPSA-N
MW374.07 g/mol
LogP-1.55
Rot. Bonds6

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

[(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate (PubChem CID 141242821) has the molecular formula C5H13O13P3 and a molecular weight of 374.07 g/mol. Its IUPAC name is [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate
PubChem CID141242821
Molecular FormulaC5H13O13P3
Molecular Weight374.07 g/mol
Exact Mass373.96
IUPAC Name[(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](OP(=O)(O)O)COC[C@H]1OP(=O)(O)O
InChIInChI=1S/C5H13O13P3/c6-19(7,8)16-3-1-15-2-4(17-20(9,10)11)5(3)18-21(12,13)14/h3-5H,1-2H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5?
InChIKeyDOEIHGTYMAYSJC-NGQZWQHPSA-N
XLogP-1.55
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.07
LogP ≤ 5-1.55
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 [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate?
The IUPAC name of [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate (CID 141242821) is [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate?
The canonical SMILES for [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate is O=P(O)(O)OC1[C@@H](OP(=O)(O)O)COC[C@H]1OP(=O)(O)O.
What is the InChIKey of [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate?
The InChIKey is DOEIHGTYMAYSJC-NGQZWQHPSA-N. The full InChI is InChI=1S/C5H13O13P3/c6-19(7,8)16-3-1-15-2-4(17-20(9,10)11)5(3)18-21(12,13)14/h3-5H,1-2H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5?.
What are the key properties of [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate?
[(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate has a molecular weight of 374.07 g/mol, XLogP of -1.55, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 141242821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).