3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid

C22H32N4O3S — CID 18767637

IUPAC3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=S
InChIInChI=1S/C22H32N4O3S/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyAYFSFSOCKOJFJU-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.53
Rot. Bonds8

About 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid

3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid (PubChem CID 18767637) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
PubChem CID18767637
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=S
InChIInChI=1S/C22H32N4O3S/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyAYFSFSOCKOJFJU-UHFFFAOYSA-N
XLogP4.53
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

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
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
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
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
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
(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 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid?
The IUPAC name of 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid (CID 18767637) is 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid.
What is the SMILES notation for 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid?
The canonical SMILES for 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid is CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=S.
What is the InChIKey of 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid?
The InChIKey is AYFSFSOCKOJFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid?
3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid has a molecular weight of 432.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid is sourced from PubChem (CID 18767637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).