[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid

C5H13NO8P2 — CID 59034142

IUPAC[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C1CC(O)CN1)P(=O)(O)O
InChIInChI=1S/C5H13NO8P2/c7-3-1-4(6-2-3)5(8,15(9,10)11)16(12,13)14/h3-4,6-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyUNWXXBDQWBVSAD-UHFFFAOYSA-N
MW277.11 g/mol
LogP-2.29
Rot. Bonds3

About [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid

[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid (PubChem CID 59034142) has the molecular formula C5H13NO8P2 and a molecular weight of 277.11 g/mol. Its IUPAC name is [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid
PubChem CID59034142
Molecular FormulaC5H13NO8P2
Molecular Weight277.11 g/mol
Exact Mass277.01
IUPAC Name[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C1CC(O)CN1)P(=O)(O)O
InChIInChI=1S/C5H13NO8P2/c7-3-1-4(6-2-3)5(8,15(9,10)11)16(12,13)14/h3-4,6-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyUNWXXBDQWBVSAD-UHFFFAOYSA-N
XLogP-2.29
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.11
LogP ≤ 5-2.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid?
The IUPAC name of [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid (CID 59034142) is [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(O)(C1CC(O)CN1)P(=O)(O)O.
What is the InChIKey of [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid?
The InChIKey is UNWXXBDQWBVSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO8P2/c7-3-1-4(6-2-3)5(8,15(9,10)11)16(12,13)14/h3-4,6-8H,1-2H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid?
[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid has a molecular weight of 277.11 g/mol, XLogP of -2.29, 3 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 59034142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).