(1-phosphono-2-purin-9-ylethyl)phosphonic acid

C7H10N4O6P2 — CID 25140171

IUPAC(1-phosphono-2-purin-9-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cn1cnc2cncnc21)P(=O)(O)O
InChIInChI=1S/C7H10N4O6P2/c12-18(13,14)6(19(15,16)17)2-11-4-10-5-1-8-3-9-7(5)11/h1,3-4,6H,2H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyJGHPTTVGCUEGGI-UHFFFAOYSA-N
MW308.13 g/mol
LogP-0.49
Rot. Bonds4

About (1-phosphono-2-purin-9-ylethyl)phosphonic acid

(1-phosphono-2-purin-9-ylethyl)phosphonic acid (PubChem CID 25140171) has the molecular formula C7H10N4O6P2 and a molecular weight of 308.13 g/mol. Its IUPAC name is (1-phosphono-2-purin-9-ylethyl)phosphonic acid.

Molecular Properties

Compound Name(1-phosphono-2-purin-9-ylethyl)phosphonic acid
PubChem CID25140171
Molecular FormulaC7H10N4O6P2
Molecular Weight308.13 g/mol
Exact Mass308.01
IUPAC Name(1-phosphono-2-purin-9-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cn1cnc2cncnc21)P(=O)(O)O
InChIInChI=1S/C7H10N4O6P2/c12-18(13,14)6(19(15,16)17)2-11-4-10-5-1-8-3-9-7(5)11/h1,3-4,6H,2H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyJGHPTTVGCUEGGI-UHFFFAOYSA-N
XLogP-0.49
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 5-0.49
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 (1-phosphono-2-purin-9-ylethyl)phosphonic acid?
The IUPAC name of (1-phosphono-2-purin-9-ylethyl)phosphonic acid (CID 25140171) is (1-phosphono-2-purin-9-ylethyl)phosphonic acid.
What is the SMILES notation for (1-phosphono-2-purin-9-ylethyl)phosphonic acid?
The canonical SMILES for (1-phosphono-2-purin-9-ylethyl)phosphonic acid is O=P(O)(O)C(Cn1cnc2cncnc21)P(=O)(O)O.
What is the InChIKey of (1-phosphono-2-purin-9-ylethyl)phosphonic acid?
The InChIKey is JGHPTTVGCUEGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O6P2/c12-18(13,14)6(19(15,16)17)2-11-4-10-5-1-8-3-9-7(5)11/h1,3-4,6H,2H2,(H2,12,13,14)(H2,15,16,17).
What are the key properties of (1-phosphono-2-purin-9-ylethyl)phosphonic acid?
(1-phosphono-2-purin-9-ylethyl)phosphonic acid has a molecular weight of 308.13 g/mol, XLogP of -0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphono-2-purin-9-ylethyl)phosphonic acid is sourced from PubChem (CID 25140171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).