3-(6-imino-7H-purin-1-yl)propanoic acid

C8H9N5O2 — CID 135602217

IUPAC3-(6-imino-7H-purin-1-yl)propanoic acid
SMILES[H]/N=c1/c2[nH]cnc2ncn1CCC(=O)O
InChIInChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-6)12-4-13(7)2-1-5(14)15/h3-4,9H,1-2H2,(H,10,11)(H,14,15)/b9-7-
InChIKeyFINJPGOFWUQZFD-CLFYSBASSA-N
MW207.19 g/mol
LogP-0.29
Rot. Bonds3

About 3-(6-imino-7H-purin-1-yl)propanoic acid

3-(6-imino-7H-purin-1-yl)propanoic acid (PubChem CID 135602217) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(6-imino-7H-purin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-imino-7H-purin-1-yl)propanoic acid
PubChem CID135602217
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name3-(6-imino-7H-purin-1-yl)propanoic acid
SMILES[H]/N=c1/c2[nH]cnc2ncn1CCC(=O)O
InChIInChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-6)12-4-13(7)2-1-5(14)15/h3-4,9H,1-2H2,(H,10,11)(H,14,15)/b9-7-
InChIKeyFINJPGOFWUQZFD-CLFYSBASSA-N
XLogP-0.29
TPSA107.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-imino-7H-purin-1-yl)propanoic acid?
The IUPAC name of 3-(6-imino-7H-purin-1-yl)propanoic acid (CID 135602217) is 3-(6-imino-7H-purin-1-yl)propanoic acid.
What is the SMILES notation for 3-(6-imino-7H-purin-1-yl)propanoic acid?
The canonical SMILES for 3-(6-imino-7H-purin-1-yl)propanoic acid is [H]/N=c1/c2[nH]cnc2ncn1CCC(=O)O.
What is the InChIKey of 3-(6-imino-7H-purin-1-yl)propanoic acid?
The InChIKey is FINJPGOFWUQZFD-CLFYSBASSA-N. The full InChI is InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-6)12-4-13(7)2-1-5(14)15/h3-4,9H,1-2H2,(H,10,11)(H,14,15)/b9-7-.
What are the key properties of 3-(6-imino-7H-purin-1-yl)propanoic acid?
3-(6-imino-7H-purin-1-yl)propanoic acid has a molecular weight of 207.19 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-imino-7H-purin-1-yl)propanoic acid is sourced from PubChem (CID 135602217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).