3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid

C11H15N5O5 — CID 135554422

IUPAC3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid
SMILESNc1nc2c(c(=O)[nH]1)N(CCC(=O)O)CN2CCC(=O)O
InChIInChI=1S/C11H15N5O5/c12-11-13-9-8(10(21)14-11)15(3-1-6(17)18)5-16(9)4-2-7(19)20/h1-5H2,(H,17,18)(H,19,20)(H3,12,13,14,21)
InChIKeyBPUDTMYGLKEGOO-UHFFFAOYSA-N
MW297.27 g/mol
LogP-1.11
Rot. Bonds6

About 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid

3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid (PubChem CID 135554422) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid
PubChem CID135554422
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid
SMILESNc1nc2c(c(=O)[nH]1)N(CCC(=O)O)CN2CCC(=O)O
InChIInChI=1S/C11H15N5O5/c12-11-13-9-8(10(21)14-11)15(3-1-6(17)18)5-16(9)4-2-7(19)20/h1-5H2,(H,17,18)(H,19,20)(H3,12,13,14,21)
InChIKeyBPUDTMYGLKEGOO-UHFFFAOYSA-N
XLogP-1.11
TPSA152.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid?
The IUPAC name of 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid (CID 135554422) is 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid is Nc1nc2c(c(=O)[nH]1)N(CCC(=O)O)CN2CCC(=O)O.
What is the InChIKey of 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid?
The InChIKey is BPUDTMYGLKEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O5/c12-11-13-9-8(10(21)14-11)15(3-1-6(17)18)5-16(9)4-2-7(19)20/h1-5H2,(H,17,18)(H,19,20)(H3,12,13,14,21).
What are the key properties of 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid?
3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid has a molecular weight of 297.27 g/mol, XLogP of -1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-9-(2-carboxyethyl)-6-oxo-1,8-dihydropurin-7-yl]propanoic acid is sourced from PubChem (CID 135554422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).