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

C11H15N7O4 — CID 22395812

IUPAC2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid
SMILESNCCN(CC(=O)O)C(=O)Cn1c(N)nc2nc[nH]c2c1=O
InChIInChI=1S/C11H15N7O4/c12-1-2-17(4-7(20)21)6(19)3-18-10(22)8-9(15-5-14-8)16-11(18)13/h5H,1-4,12H2,(H2,13,16)(H,14,15)(H,20,21)
InChIKeyWOKSBHMLSZFMEB-UHFFFAOYSA-N
MW309.29 g/mol
LogP-2.43
Rot. Bonds6

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

2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid (PubChem CID 22395812) has the molecular formula C11H15N7O4 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid
PubChem CID22395812
Molecular FormulaC11H15N7O4
Molecular Weight309.29 g/mol
Exact Mass309.12
IUPAC Name2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid
SMILESNCCN(CC(=O)O)C(=O)Cn1c(N)nc2nc[nH]c2c1=O
InChIInChI=1S/C11H15N7O4/c12-1-2-17(4-7(20)21)6(19)3-18-10(22)8-9(15-5-14-8)16-11(18)13/h5H,1-4,12H2,(H2,13,16)(H,14,15)(H,20,21)
InChIKeyWOKSBHMLSZFMEB-UHFFFAOYSA-N
XLogP-2.43
TPSA173.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid (CID 22395812) is 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid is NCCN(CC(=O)O)C(=O)Cn1c(N)nc2nc[nH]c2c1=O.
What is the InChIKey of 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid?
The InChIKey is WOKSBHMLSZFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O4/c12-1-2-17(4-7(20)21)6(19)3-18-10(22)8-9(15-5-14-8)16-11(18)13/h5H,1-4,12H2,(H2,13,16)(H,14,15)(H,20,21).
What are the key properties of 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid?
2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid has a molecular weight of 309.29 g/mol, XLogP of -2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl-[2-(2-amino-6-oxo-7H-purin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 22395812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).