3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid

C22H30N4O4 — CID 18767666

IUPAC3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(C34CC5CC(CC(C(=O)O)(C5)C3)C4)nc2n(CCC)c1=O
InChIInChI=1S/C22H30N4O4/c1-3-5-25-16-15(17(27)26(6-4-2)20(25)30)23-18(24-16)21-8-13-7-14(9-21)11-22(10-13,12-21)19(28)29/h13-14H,3-12H2,1-2H3,(H,23,24)(H,28,29)
InChIKeyOCEMRWLMTJLXLN-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.63
Rot. Bonds6

About 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid

3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid (PubChem CID 18767666) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
PubChem CID18767666
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(C34CC5CC(CC(C(=O)O)(C5)C3)C4)nc2n(CCC)c1=O
InChIInChI=1S/C22H30N4O4/c1-3-5-25-16-15(17(27)26(6-4-2)20(25)30)23-18(24-16)21-8-13-7-14(9-21)11-22(10-13,12-21)19(28)29/h13-14H,3-12H2,1-2H3,(H,23,24)(H,28,29)
InChIKeyOCEMRWLMTJLXLN-UHFFFAOYSA-N
XLogP2.63
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
4-[3-[2-(4-hydroxyphenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767719
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
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
(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-(3-morpholin-4-ylpropyl)-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 21258163
1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 45278986
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxabicyclo[2.2.2]octane-1-carbaldehyde
CID 18767721
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid (CID 18767666) is 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid is CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C(=O)O)(C5)C3)C4)nc2n(CCC)c1=O.
What is the InChIKey of 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid?
The InChIKey is OCEMRWLMTJLXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-5-25-16-15(17(27)26(6-4-2)20(25)30)23-18(24-16)21-8-13-7-14(9-21)11-22(10-13,12-21)19(28)29/h13-14H,3-12H2,1-2H3,(H,23,24)(H,28,29).
What are the key properties of 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid?
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 18767666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).