(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid

C9H17O14P3 — CID 174926124

IUPAC(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid
SMILESCC(O)(P(=O)(O)O)P(=O)(O)O.O=PC(CCC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H9O7P.C2H8O7P2/c8-4(9)1-2-7(15-14,6(12)13)3-5(10)11;1-2(3,10(4,5)6)11(7,8)9/h1-3H2,(H,8,9)(H,10,11)(H,12,13);3H,1H3,(H2,4,5,6)(H2,7,8,9)
InChIKeyNJBPPRMZMHPPBH-UHFFFAOYSA-N
MW442.14 g/mol
LogP-0.55
Rot. Bonds9

About (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid

(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid (PubChem CID 174926124) has the molecular formula C9H17O14P3 and a molecular weight of 442.14 g/mol. Its IUPAC name is (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid
PubChem CID174926124
Molecular FormulaC9H17O14P3
Molecular Weight442.14 g/mol
Exact Mass441.98
IUPAC Name(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid
SMILESCC(O)(P(=O)(O)O)P(=O)(O)O.O=PC(CCC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H9O7P.C2H8O7P2/c8-4(9)1-2-7(15-14,6(12)13)3-5(10)11;1-2(3,10(4,5)6)11(7,8)9/h1-3H2,(H,8,9)(H,10,11)(H,12,13);3H,1H3,(H2,4,5,6)(H2,7,8,9)
InChIKeyNJBPPRMZMHPPBH-UHFFFAOYSA-N
XLogP-0.55
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.14
LogP ≤ 5-0.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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dihydroxy(oxo)phosphanium;(1-hydroxy-1-phosphonoethyl)phosphonic acid
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trisodium;hydride;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173043131
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
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azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
4-methyl-4-phosphorosohexanoic acid
CID 174865443
2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
CID 21245624
3-formyl-3-phosphonohexanedioic acid
CID 59392006
4-amino-4-methylpentanoic acid
CID 158438218
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid?
The IUPAC name of (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid (CID 174926124) is (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid?
The canonical SMILES for (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid is CC(O)(P(=O)(O)O)P(=O)(O)O.O=PC(CCC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid?
The InChIKey is NJBPPRMZMHPPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O7P.C2H8O7P2/c8-4(9)1-2-7(15-14,6(12)13)3-5(10)11;1-2(3,10(4,5)6)11(7,8)9/h1-3H2,(H,8,9)(H,10,11)(H,12,13);3H,1H3,(H2,4,5,6)(H2,7,8,9).
What are the key properties of (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid?
(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid has a molecular weight of 442.14 g/mol, XLogP of -0.55, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 174926124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).