(6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid

C6H16INO7P2 — CID 18788099

IUPAC(6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid
SMILESNCCCCC(I)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H16INO7P2/c7-5(3-1-2-4-8)6(9,16(10,11)12)17(13,14)15/h5,9H,1-4,8H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyKAQXRNMBIYHTIO-UHFFFAOYSA-N
MW403.05 g/mol
LogP-0.08
Rot. Bonds7

About (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid

(6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid (PubChem CID 18788099) has the molecular formula C6H16INO7P2 and a molecular weight of 403.05 g/mol. Its IUPAC name is (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid.

Molecular Properties

Compound Name(6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid
PubChem CID18788099
Molecular FormulaC6H16INO7P2
Molecular Weight403.05 g/mol
Exact Mass402.94
IUPAC Name(6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid
SMILESNCCCCC(I)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H16INO7P2/c7-5(3-1-2-4-8)6(9,16(10,11)12)17(13,14)15/h5,9H,1-4,8H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyKAQXRNMBIYHTIO-UHFFFAOYSA-N
XLogP-0.08
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.05
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid
CID 87843654
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
CID 174676436
1-iododecane-1,10-diamine
CID 175279846
pentane-1,5-diamine;phosphonomethylphosphonic acid
CID 20502841
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
aminomethylphosphonic acid;butane-1,4-diamine
CID 159694397
(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid
CID 173046070
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
potassium;2,6-diaminohexanoic acid;hydride;phosphoric acid
CID 173459851
phosphono (2S)-2,6-diaminohexanoate
CID 57260798
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911

Frequently Asked Questions

What is the IUPAC name of (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid?
The IUPAC name of (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid (CID 18788099) is (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid.
What is the SMILES notation for (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid?
The canonical SMILES for (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid is NCCCCC(I)C(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid?
The InChIKey is KAQXRNMBIYHTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16INO7P2/c7-5(3-1-2-4-8)6(9,16(10,11)12)17(13,14)15/h5,9H,1-4,8H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid?
(6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid has a molecular weight of 403.05 g/mol, XLogP of -0.08, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid is sourced from PubChem (CID 18788099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).