3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid

C12H17N7O4 — CID 23225825

IUPAC3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid
SMILESNCCN(CCC(=O)O)C(=O)Cn1c(N)nc2nc[nH]c2c1=O
InChIInChI=1S/C12H17N7O4/c13-2-4-18(3-1-8(21)22)7(20)5-19-11(23)9-10(16-6-15-9)17-12(19)14/h6H,1-5,13H2,(H2,14,17)(H,15,16)(H,21,22)
InChIKeyKRWLKTWBMVQREW-UHFFFAOYSA-N
MW323.31 g/mol
LogP-2.04
Rot. Bonds7

About 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid

3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid (PubChem CID 23225825) has the molecular formula C12H17N7O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid
PubChem CID23225825
Molecular FormulaC12H17N7O4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid
SMILESNCCN(CCC(=O)O)C(=O)Cn1c(N)nc2nc[nH]c2c1=O
InChIInChI=1S/C12H17N7O4/c13-2-4-18(3-1-8(21)22)7(20)5-19-11(23)9-10(16-6-15-9)17-12(19)14/h6H,1-5,13H2,(H2,14,17)(H,15,16)(H,21,22)
InChIKeyKRWLKTWBMVQREW-UHFFFAOYSA-N
XLogP-2.04
TPSA173.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid (CID 23225825) is 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid is NCCN(CCC(=O)O)C(=O)Cn1c(N)nc2nc[nH]c2c1=O.
What is the InChIKey of 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid?
The InChIKey is KRWLKTWBMVQREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O4/c13-2-4-18(3-1-8(21)22)7(20)5-19-11(23)9-10(16-6-15-9)17-12(19)14/h6H,1-5,13H2,(H2,14,17)(H,15,16)(H,21,22).
What are the key properties of 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid?
3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid has a molecular weight of 323.31 g/mol, XLogP of -2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 23225825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).