(1-hydroxy-3,3-diphosphonopropyl)phosphonic acid

C3H11O10P3 — CID 6452463

IUPAC(1-hydroxy-3,3-diphosphonopropyl)phosphonic acid
SMILESO=P(O)(O)C(O)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11O10P3/c4-2(14(5,6)7)1-3(15(8,9)10)16(11,12)13/h2-4H,1H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyGCDCNBJTVDTVPQ-UHFFFAOYSA-N
MW300.03 g/mol
LogP-1.45
Rot. Bonds5

About (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid

(1-hydroxy-3,3-diphosphonopropyl)phosphonic acid (PubChem CID 6452463) has the molecular formula C3H11O10P3 and a molecular weight of 300.03 g/mol. Its IUPAC name is (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid.

Molecular Properties

Compound Name(1-hydroxy-3,3-diphosphonopropyl)phosphonic acid
PubChem CID6452463
Molecular FormulaC3H11O10P3
Molecular Weight300.03 g/mol
Exact Mass299.96
IUPAC Name(1-hydroxy-3,3-diphosphonopropyl)phosphonic acid
SMILESO=P(O)(O)C(O)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11O10P3/c4-2(14(5,6)7)1-3(15(8,9)10)16(11,12)13/h2-4H,1H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyGCDCNBJTVDTVPQ-UHFFFAOYSA-N
XLogP-1.45
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.03
LogP ≤ 5-1.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid
CID 137460063
CID 88618709
CID 88618709
1-hydroxypropylphosphonic acid
CID 12625401
(3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid
CID 18757017
hydrazine;(1-hydroxy-2-phosphonoethyl)phosphonic acid
CID 158563250
CID 175948517
CID 175948517
dihydroxymethylphosphonic acid
CID 13034651
(4-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid
CID 57297515
[1-hydroxy-2-(methylamino)ethyl]phosphonic acid
CID 22237910
(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 19437707
1,2-dihydroxyethylphosphonic acid;dihydroxy(oxo)phosphanium
CID 87424977
1,12,12-triphosphonododecylphosphonic acid
CID 175021519

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid?
The IUPAC name of (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid (CID 6452463) is (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid.
What is the SMILES notation for (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid?
The canonical SMILES for (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid is O=P(O)(O)C(O)CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid?
The InChIKey is GCDCNBJTVDTVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11O10P3/c4-2(14(5,6)7)1-3(15(8,9)10)16(11,12)13/h2-4H,1H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13).
What are the key properties of (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid?
(1-hydroxy-3,3-diphosphonopropyl)phosphonic acid has a molecular weight of 300.03 g/mol, XLogP of -1.45, 5 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3,3-diphosphonopropyl)phosphonic acid is sourced from PubChem (CID 6452463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).