2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid

C13H17N4O4P — CID 177376252

IUPAC2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid
SMILESO=c1ccc2c(N3CCC(CCP(=O)(O)O)C3)ncnc2[nH]1
InChIInChI=1S/C13H17N4O4P/c18-11-2-1-10-12(16-11)14-8-15-13(10)17-5-3-9(7-17)4-6-22(19,20)21/h1-2,8-9H,3-7H2,(H2,19,20,21)(H,14,15,16,18)
InChIKeyHGBZXSNMVHWBAH-UHFFFAOYSA-N
MW324.28 g/mol
LogP0.71
Rot. Bonds4

About 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid

2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid (PubChem CID 177376252) has the molecular formula C13H17N4O4P and a molecular weight of 324.28 g/mol. Its IUPAC name is 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid
PubChem CID177376252
Molecular FormulaC13H17N4O4P
Molecular Weight324.28 g/mol
Exact Mass324.10
IUPAC Name2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid
SMILESO=c1ccc2c(N3CCC(CCP(=O)(O)O)C3)ncnc2[nH]1
InChIInChI=1S/C13H17N4O4P/c18-11-2-1-10-12(16-11)14-8-15-13(10)17-5-3-9(7-17)4-6-22(19,20)21/h1-2,8-9H,3-7H2,(H2,19,20,21)(H,14,15,16,18)
InChIKeyHGBZXSNMVHWBAH-UHFFFAOYSA-N
XLogP0.71
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid (CID 177376252) is 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid is O=c1ccc2c(N3CCC(CCP(=O)(O)O)C3)ncnc2[nH]1.
What is the InChIKey of 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid?
The InChIKey is HGBZXSNMVHWBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N4O4P/c18-11-2-1-10-12(16-11)14-8-15-13(10)17-5-3-9(7-17)4-6-22(19,20)21/h1-2,8-9H,3-7H2,(H2,19,20,21)(H,14,15,16,18).
What are the key properties of 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid?
2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid has a molecular weight of 324.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid is sourced from PubChem (CID 177376252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).