(3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid

C4H13NO7P2 — CID 18757017

IUPAC(3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid
SMILESNC(CO)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c5-3(2-6)1-4(13(7,8)9)14(10,11)12/h3-4,6H,1-2,5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyRQLLNAFQHVNOLH-UHFFFAOYSA-N
MW249.10 g/mol
LogP-1.62
Rot. Bonds5

About (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid

(3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid (PubChem CID 18757017) has the molecular formula C4H13NO7P2 and a molecular weight of 249.10 g/mol. Its IUPAC name is (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid.

Molecular Properties

Compound Name(3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid
PubChem CID18757017
Molecular FormulaC4H13NO7P2
Molecular Weight249.10 g/mol
Exact Mass249.02
IUPAC Name(3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid
SMILESNC(CO)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c5-3(2-6)1-4(13(7,8)9)14(10,11)12/h3-4,6H,1-2,5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyRQLLNAFQHVNOLH-UHFFFAOYSA-N
XLogP-1.62
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.10
LogP ≤ 5-1.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-amino-4-hydroxybutyl]phosphonic acid
CID 89155767
CID 175948517
CID 175948517
1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid
CID 137460063
(1-hydroxy-3,3-diphosphonopropyl)phosphonic acid
CID 6452463
(4-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid
CID 57297515
(2R)-2-amino-4,4-difluorobutan-1-ol
CID 95378166
(3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid
CID 18757018
2-amino-4-methylpentane-1,5-diol
CID 72526972
[(2S)-1,2,3-trihydroxypropyl]phosphonic acid
CID 18603786
CID 59034091
CID 59034091
2,4,5,6-tetraaminohexan-1-ol
CID 163608286
2-[bis(carboxymethyl)amino]acetic acid;(2-hydroxy-1-phosphonoethyl)phosphonic acid
CID 175054522

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid?
The IUPAC name of (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid (CID 18757017) is (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid.
What is the SMILES notation for (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid?
The canonical SMILES for (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid is NC(CO)CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid?
The InChIKey is RQLLNAFQHVNOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO7P2/c5-3(2-6)1-4(13(7,8)9)14(10,11)12/h3-4,6H,1-2,5H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid?
(3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid has a molecular weight of 249.10 g/mol, XLogP of -1.62, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 18757017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).