3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid

C12H20N5O6P — CID 172636495

IUPAC3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCn1cnc2c1NCNC2=O)CCP(=O)(O)O
InChIInChI=1S/C12H20N5O6P/c18-9(19)1-2-16(5-6-24(21,22)23)3-4-17-8-15-10-11(17)13-7-14-12(10)20/h8,13H,1-7H2,(H,14,20)(H,18,19)(H2,21,22,23)
InChIKeyVHYOGIDONOHEKD-UHFFFAOYSA-N
MW361.30 g/mol
LogP-1.05
Rot. Bonds9

About 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid

3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid (PubChem CID 172636495) has the molecular formula C12H20N5O6P and a molecular weight of 361.30 g/mol. Its IUPAC name is 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid
PubChem CID172636495
Molecular FormulaC12H20N5O6P
Molecular Weight361.30 g/mol
Exact Mass361.12
IUPAC Name3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCn1cnc2c1NCNC2=O)CCP(=O)(O)O
InChIInChI=1S/C12H20N5O6P/c18-9(19)1-2-16(5-6-24(21,22)23)3-4-17-8-15-10-11(17)13-7-14-12(10)20/h8,13H,1-7H2,(H,14,20)(H,18,19)(H2,21,22,23)
InChIKeyVHYOGIDONOHEKD-UHFFFAOYSA-N
XLogP-1.05
TPSA157.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic 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

Acefylline
CID 69550
[{2-[(Guanine-9-Yl)methyl]propane-1,3-Diyl}bis(Oxymethylene)]bis(Phosphonic Acid)
CID 135566801
[6-(2-Amino-6-Oxo-1,6-Dihydro-9h-Purin-9-Yl)hexyl]phosphonic Acid
CID 135567186
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid
CID 135567396
N-[3-(dimethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3653705
1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-9H-purine-9-acetic acid
CID 248473
3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanoic acid
CID 907408
{2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
CID 135566814
CID 135566948
CID 135566948
[2-({2-[bis(2-Phosphonoethyl)amino]ethyl}[2-(6-Oxo-3,6-Dihydro-9h-Purin-9-Yl)ethyl]amino)ethyl]phosphonic Acid
CID 135566954
5-(6-Oxidanylidene-3~{h}-Purin-9-Yl)pentylphosphonic Acid
CID 135567191
[2-[(6-oxo-1H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 135567203

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid?
The IUPAC name of 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid (CID 172636495) is 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid is O=C(O)CCN(CCn1cnc2c1NCNC2=O)CCP(=O)(O)O.
What is the InChIKey of 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid?
The InChIKey is VHYOGIDONOHEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N5O6P/c18-9(19)1-2-16(5-6-24(21,22)23)3-4-17-8-15-10-11(17)13-7-14-12(10)20/h8,13H,1-7H2,(H,14,20)(H,18,19)(H2,21,22,23).
What are the key properties of 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid?
3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid has a molecular weight of 361.30 g/mol, XLogP of -1.05, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-oxo-2,3-dihydro-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]propanoic acid is sourced from PubChem (CID 172636495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).