[1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid

C10H14N2O8P2 — CID 135228118

IUPAC[1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCOc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H14N2O8P2/c1-20-7-2-3-9-8(4-7)11-6-12(9)5-10(13,21(14,15)16)22(17,18)19/h2-4,6,13H,5H2,1H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyLQIOPUOSNSDURN-UHFFFAOYSA-N
MW352.18 g/mol
LogP0.05
Rot. Bonds5

About [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 135228118) has the molecular formula C10H14N2O8P2 and a molecular weight of 352.18 g/mol. Its IUPAC name is [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID135228118
Molecular FormulaC10H14N2O8P2
Molecular Weight352.18 g/mol
Exact Mass352.02
IUPAC Name[1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCOc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H14N2O8P2/c1-20-7-2-3-9-8(4-7)11-6-12(9)5-10(13,21(14,15)16)22(17,18)19/h2-4,6,13H,5H2,1H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyLQIOPUOSNSDURN-UHFFFAOYSA-N
XLogP0.05
TPSA162.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid (CID 135228118) is [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid is COc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is LQIOPUOSNSDURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O8P2/c1-20-7-2-3-9-8(4-7)11-6-12(9)5-10(13,21(14,15)16)22(17,18)19/h2-4,6,13H,5H2,1H3,(H2,14,15,16)(H2,17,18,19).
What are the key properties of [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 352.18 g/mol, XLogP of 0.05, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(5-methoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 135228118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).