2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid

C22H33N5O4 — CID 18767669

IUPAC2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CNCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C22H33N5O4/c1-3-11-26-17-16(18(30)27(12-4-2)20(26)31)24-19(25-17)22-8-5-21(6-9-22,7-10-22)14-23-13-15(28)29/h23H,3-14H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyAGETYRJYEMKXMK-UHFFFAOYSA-N
MW431.54 g/mol
LogP1.97
Rot. Bonds9

About 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid

2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid (PubChem CID 18767669) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
PubChem CID18767669
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CNCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C22H33N5O4/c1-3-11-26-17-16(18(30)27(12-4-2)20(26)31)24-19(25-17)22-8-5-21(6-9-22,7-10-22)14-23-13-15(28)29/h23H,3-14H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyAGETYRJYEMKXMK-UHFFFAOYSA-N
XLogP1.97
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
CID 11995553
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid
CID 20600670
3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
CID 18767637
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
CID 18767666
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxo-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 139949537
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
CID 18767617
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
CID 18767654

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid (CID 18767669) is 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid is CCCn1c(=O)c2[nH]c(C34CCC(CNCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O.
What is the InChIKey of 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid?
The InChIKey is AGETYRJYEMKXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-3-11-26-17-16(18(30)27(12-4-2)20(26)31)24-19(25-17)22-8-5-21(6-9-22,7-10-22)14-23-13-15(28)29/h23H,3-14H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid?
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid has a molecular weight of 431.54 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid is sourced from PubChem (CID 18767669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).