(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium

C6H11O11P2+ — CID 57110164

IUPAC(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium
SMILESO=C(O)CC(CC(=O)[P+](O)(O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H10O11P2/c7-3(8)1-6(5(10)11,19(15,16)17)2-4(9)18(12,13)14/h12-14H,1-2H2,(H3-,7,8,10,11,15,16,17)/p+1
InChIKeyMMNCGBNOPAQNCX-UHFFFAOYSA-O
MW321.09 g/mol
LogP-1.88
Rot. Bonds7

About (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium

(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium (PubChem CID 57110164) has the molecular formula C6H11O11P2+ and a molecular weight of 321.09 g/mol. Its IUPAC name is (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium.

Molecular Properties

Compound Name(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium
PubChem CID57110164
Molecular FormulaC6H11O11P2+
Molecular Weight321.09 g/mol
Exact Mass320.98
IUPAC Name(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium
SMILESO=C(O)CC(CC(=O)[P+](O)(O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H10O11P2/c7-3(8)1-6(5(10)11,19(15,16)17)2-4(9)18(12,13)14/h12-14H,1-2H2,(H3-,7,8,10,11,15,16,17)/p+1
InChIKeyMMNCGBNOPAQNCX-UHFFFAOYSA-O
XLogP-1.88
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.09
LogP ≤ 5-1.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765234
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107
2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 139534760
2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765115
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid
CID 21464979
2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
CID 21245624
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
2-(diphosphonomethyl)-2-methylbutanedioic acid
CID 21245619
2-ethyl-2-phosphonohexanoic acid
CID 88688583

Frequently Asked Questions

What is the IUPAC name of (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium?
The IUPAC name of (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium (CID 57110164) is (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium.
What is the SMILES notation for (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium?
The canonical SMILES for (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium is O=C(O)CC(CC(=O)[P+](O)(O)O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium?
The InChIKey is MMNCGBNOPAQNCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10O11P2/c7-3(8)1-6(5(10)11,19(15,16)17)2-4(9)18(12,13)14/h12-14H,1-2H2,(H3-,7,8,10,11,15,16,17)/p+1.
What are the key properties of (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium?
(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium has a molecular weight of 321.09 g/mol, XLogP of -1.88, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium is sourced from PubChem (CID 57110164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).