2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid

C6H13O14P3 — CID 57041307

IUPAC2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid
SMILESO=C(O)C(CC(O)(P(=O)(O)O)P(=O)(O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H13O14P3/c7-4(8)2(3(5(9)10)21(12,13)14)1-6(11,22(15,16)17)23(18,19)20/h2-3,11H,1H2,(H,7,8)(H,9,10)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeySNICLWBYKCHXKU-UHFFFAOYSA-N
MW402.08 g/mol
LogP-2.29
Rot. Bonds8

About 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid

2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid (PubChem CID 57041307) has the molecular formula C6H13O14P3 and a molecular weight of 402.08 g/mol. Its IUPAC name is 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid
PubChem CID57041307
Molecular FormulaC6H13O14P3
Molecular Weight402.08 g/mol
Exact Mass401.95
IUPAC Name2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid
SMILESO=C(O)C(CC(O)(P(=O)(O)O)P(=O)(O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H13O14P3/c7-4(8)2(3(5(9)10)21(12,13)14)1-6(11,22(15,16)17)23(18,19)20/h2-3,11H,1H2,(H,7,8)(H,9,10)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeySNICLWBYKCHXKU-UHFFFAOYSA-N
XLogP-2.29
TPSA267.42 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.08
LogP ≤ 5-2.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-3-phosphonobutanedioic acid
CID 21478307
2-(methylsulfanylmethyl)-3-phosphonobutanedioic acid
CID 21478387
2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid
CID 21478294
trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride
CID 173326188
2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid
CID 19955313
2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid
CID 19955333
(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
CID 13487796
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 18534068
4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid
CID 19955315
ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid?
The IUPAC name of 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid (CID 57041307) is 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid.
What is the SMILES notation for 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid?
The canonical SMILES for 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid is O=C(O)C(CC(O)(P(=O)(O)O)P(=O)(O)O)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid?
The InChIKey is SNICLWBYKCHXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O14P3/c7-4(8)2(3(5(9)10)21(12,13)14)1-6(11,22(15,16)17)23(18,19)20/h2-3,11H,1H2,(H,7,8)(H,9,10)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid?
2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid has a molecular weight of 402.08 g/mol, XLogP of -2.29, 8 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid is sourced from PubChem (CID 57041307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).