2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid

C11H18N7O4P — CID 136623179

IUPAC2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
SMILESN#CCN(CCN1CNc2c1nc(N)[nH]c2=O)CCP(=O)(O)O
InChIInChI=1S/C11H18N7O4P/c12-1-2-17(5-6-23(20,21)22)3-4-18-7-14-8-9(18)15-11(13)16-10(8)19/h14H,2-7H2,(H2,20,21,22)(H3,13,15,16,19)
InChIKeyXXLYXWAKJQJABN-UHFFFAOYSA-N
MW343.28 g/mol
LogP-1.46
Rot. Bonds7

About 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid

2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid (PubChem CID 136623179) has the molecular formula C11H18N7O4P and a molecular weight of 343.28 g/mol. Its IUPAC name is 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
PubChem CID136623179
Molecular FormulaC11H18N7O4P
Molecular Weight343.28 g/mol
Exact Mass343.12
IUPAC Name2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
SMILESN#CCN(CCN1CNc2c1nc(N)[nH]c2=O)CCP(=O)(O)O
InChIInChI=1S/C11H18N7O4P/c12-1-2-17(5-6-23(20,21)22)3-4-18-7-14-8-9(18)15-11(13)16-10(8)19/h14H,2-7H2,(H2,20,21,22)(H3,13,15,16,19)
InChIKeyXXLYXWAKJQJABN-UHFFFAOYSA-N
XLogP-1.46
TPSA171.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
CID 90031116
sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride
CID 173346472
2-amino-3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 174877526
sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
CID 173319638
(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane
CID 135724745
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946
2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
CID 135668175
2-amino-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
CID 135451994
[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
CID 135965951
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
CID 135678206
2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid
CID 136620644
2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid
CID 87275096

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid?
The IUPAC name of 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid (CID 136623179) is 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid?
The canonical SMILES for 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid is N#CCN(CCN1CNc2c1nc(N)[nH]c2=O)CCP(=O)(O)O.
What is the InChIKey of 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid?
The InChIKey is XXLYXWAKJQJABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N7O4P/c12-1-2-17(5-6-23(20,21)22)3-4-18-7-14-8-9(18)15-11(13)16-10(8)19/h14H,2-7H2,(H2,20,21,22)(H3,13,15,16,19).
What are the key properties of 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid?
2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid has a molecular weight of 343.28 g/mol, XLogP of -1.46, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid is sourced from PubChem (CID 136623179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).