3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid

C14H16N4O8 — CID 175147253

IUPAC3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
SMILESO=C(O)CCc1nc2c([nH]1)c(=O)n(CCC(=O)O)c(=O)n2CCC(=O)O
InChIInChI=1S/C14H16N4O8/c19-8(20)2-1-7-15-11-12(16-7)17(5-3-9(21)22)14(26)18(13(11)25)6-4-10(23)24/h1-6H2,(H,15,16)(H,19,20)(H,21,22)(H,23,24)
InChIKeyCYHHMXRDJFVDSE-UHFFFAOYSA-N
MW368.30 g/mol
LogP-1.15
Rot. Bonds9

About 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid

3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid (PubChem CID 175147253) has the molecular formula C14H16N4O8 and a molecular weight of 368.30 g/mol. Its IUPAC name is 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
PubChem CID175147253
Molecular FormulaC14H16N4O8
Molecular Weight368.30 g/mol
Exact Mass368.10
IUPAC Name3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
SMILESO=C(O)CCc1nc2c([nH]1)c(=O)n(CCC(=O)O)c(=O)n2CCC(=O)O
InChIInChI=1S/C14H16N4O8/c19-8(20)2-1-7-15-11-12(16-7)17(5-3-9(21)22)14(26)18(13(11)25)6-4-10(23)24/h1-6H2,(H,15,16)(H,19,20)(H,21,22)(H,23,24)
InChIKeyCYHHMXRDJFVDSE-UHFFFAOYSA-N
XLogP-1.15
TPSA184.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid with MolForge

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Related Compounds

1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10453675
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid
CID 10477169
5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82465294
8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 19003755
4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
CID 82465406
3-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-3-propyl-7H-purin-8-yl]propanoic acid
CID 22239995

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid?
The IUPAC name of 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid (CID 175147253) is 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid.
What is the SMILES notation for 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid?
The canonical SMILES for 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid is O=C(O)CCc1nc2c([nH]1)c(=O)n(CCC(=O)O)c(=O)n2CCC(=O)O.
What is the InChIKey of 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid?
The InChIKey is CYHHMXRDJFVDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O8/c19-8(20)2-1-7-15-11-12(16-7)17(5-3-9(21)22)14(26)18(13(11)25)6-4-10(23)24/h1-6H2,(H,15,16)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid?
3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid has a molecular weight of 368.30 g/mol, XLogP of -1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid is sourced from PubChem (CID 175147253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).