2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid

C12H18N7O4P — CID 135567396

IUPAC2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid
SMILESN#CCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O
InChIInChI=1S/C12H18N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1,3-7H2,(H2,21,22,23)(H3,14,16,17,20)
InChIKeyJPFXXOOGZIRDPS-UHFFFAOYSA-N
MW355.30 g/mol
LogP-0.90
Rot. Bonds8

About 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid

2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid (PubChem CID 135567396) has the molecular formula C12H18N7O4P and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid
PubChem CID135567396
Molecular FormulaC12H18N7O4P
Molecular Weight355.30 g/mol
Exact Mass355.12
IUPAC Name2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid
SMILESN#CCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O
InChIInChI=1S/C12H18N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1,3-7H2,(H2,21,22,23)(H3,14,16,17,20)
InChIKeyJPFXXOOGZIRDPS-UHFFFAOYSA-N
XLogP-0.90
TPSA174.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid?
The IUPAC name of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid (CID 135567396) is 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid?
The canonical SMILES for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid is N#CCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O.
What is the InChIKey of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid?
The InChIKey is JPFXXOOGZIRDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1,3-7H2,(H2,21,22,23)(H3,14,16,17,20).
What are the key properties of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid?
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid has a molecular weight of 355.30 g/mol, XLogP of -0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid is sourced from PubChem (CID 135567396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).