3-hydroxypropyl phosphono hydrogen phosphate

C3H10O8P2 — CID 52917881

IUPAC3-hydroxypropyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCCO
InChIInChI=1S/C3H10O8P2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h4H,1-3H2,(H,8,9)(H2,5,6,7)
InChIKeyKOLREDRGDGHUHR-UHFFFAOYSA-N
MW236.05 g/mol
LogP-0.40
Rot. Bonds6

About 3-hydroxypropyl phosphono hydrogen phosphate

3-hydroxypropyl phosphono hydrogen phosphate (PubChem CID 52917881) has the molecular formula C3H10O8P2 and a molecular weight of 236.05 g/mol. Its IUPAC name is 3-hydroxypropyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-hydroxypropyl phosphono hydrogen phosphate
PubChem CID52917881
Molecular FormulaC3H10O8P2
Molecular Weight236.05 g/mol
Exact Mass235.99
IUPAC Name3-hydroxypropyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCCO
InChIInChI=1S/C3H10O8P2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h4H,1-3H2,(H,8,9)(H2,5,6,7)
InChIKeyKOLREDRGDGHUHR-UHFFFAOYSA-N
XLogP-0.40
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl phosphono hydrogen phosphate?
The IUPAC name of 3-hydroxypropyl phosphono hydrogen phosphate (CID 52917881) is 3-hydroxypropyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-hydroxypropyl phosphono hydrogen phosphate?
The canonical SMILES for 3-hydroxypropyl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCCCO.
What is the InChIKey of 3-hydroxypropyl phosphono hydrogen phosphate?
The InChIKey is KOLREDRGDGHUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10O8P2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h4H,1-3H2,(H,8,9)(H2,5,6,7).
What are the key properties of 3-hydroxypropyl phosphono hydrogen phosphate?
3-hydroxypropyl phosphono hydrogen phosphate has a molecular weight of 236.05 g/mol, XLogP of -0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl phosphono hydrogen phosphate is sourced from PubChem (CID 52917881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).