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'}

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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).