[2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid

C7H9ClN4O6P2 — CID 25140321

IUPAC[2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(Cn1cnc2c(Cl)ncnc21)P(=O)(O)O
InChIInChI=1S/C7H9ClN4O6P2/c8-6-5-7(10-2-9-6)12(3-11-5)1-4(19(13,14)15)20(16,17)18/h2-4H,1H2,(H2,13,14,15)(H2,16,17,18)
InChIKeySCQIYVIHMOWGRK-UHFFFAOYSA-N
MW342.57 g/mol
LogP0.16
Rot. Bonds4

About [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid

[2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 25140321) has the molecular formula C7H9ClN4O6P2 and a molecular weight of 342.57 g/mol. Its IUPAC name is [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID25140321
Molecular FormulaC7H9ClN4O6P2
Molecular Weight342.57 g/mol
Exact Mass341.97
IUPAC Name[2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(Cn1cnc2c(Cl)ncnc21)P(=O)(O)O
InChIInChI=1S/C7H9ClN4O6P2/c8-6-5-7(10-2-9-6)12(3-11-5)1-4(19(13,14)15)20(16,17)18/h2-4H,1H2,(H2,13,14,15)(H2,16,17,18)
InChIKeySCQIYVIHMOWGRK-UHFFFAOYSA-N
XLogP0.16
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 50.16
H-Bond Donors ≤ 54
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 [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid (CID 25140321) is [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(Cn1cnc2c(Cl)ncnc21)P(=O)(O)O.
What is the InChIKey of [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is SCQIYVIHMOWGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O6P2/c8-6-5-7(10-2-9-6)12(3-11-5)1-4(19(13,14)15)20(16,17)18/h2-4H,1H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid?
[2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 342.57 g/mol, XLogP of 0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25140321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).