[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid

C9H18N2O7P2 — CID 123747026

IUPAC[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid
SMILESCc1nccn1CCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H18N2O7P2/c1-8-10-5-7-11(8)6-3-2-4-9(12,19(13,14)15)20(16,17)18/h5,7,12H,2-4,6H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyXVCXRWCPUGHUKG-UHFFFAOYSA-N
MW328.20 g/mol
LogP0.36
Rot. Bonds7

About [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid

[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid (PubChem CID 123747026) has the molecular formula C9H18N2O7P2 and a molecular weight of 328.20 g/mol. Its IUPAC name is [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid
PubChem CID123747026
Molecular FormulaC9H18N2O7P2
Molecular Weight328.20 g/mol
Exact Mass328.06
IUPAC Name[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid
SMILESCc1nccn1CCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H18N2O7P2/c1-8-10-5-7-11(8)6-3-2-4-9(12,19(13,14)15)20(16,17)18/h5,7,12H,2-4,6H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyXVCXRWCPUGHUKG-UHFFFAOYSA-N
XLogP0.36
TPSA153.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-dimethylhexyl)-2-methylimidazole
CID 168848889
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
CID 71342023
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
1-(16-fluorohexadecyl)-2-methylimidazole
CID 164834559
2-methyl-1-octylimidazole;hydrate
CID 174602652
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide;phosphoric acid
CID 66846935
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
4-(2-methylimidazol-1-yl)-N,N-dipropylbutanamide
CID 19965025
2-methyl-1-(5-methylhexyl)imidazole
CID 166170762

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid?
The IUPAC name of [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid (CID 123747026) is [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid is Cc1nccn1CCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid?
The InChIKey is XVCXRWCPUGHUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O7P2/c1-8-10-5-7-11(8)6-3-2-4-9(12,19(13,14)15)20(16,17)18/h5,7,12H,2-4,6H2,1H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid?
[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid has a molecular weight of 328.20 g/mol, XLogP of 0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid is sourced from PubChem (CID 123747026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).