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

C23H34N4O5 — CID 20600670

IUPAC(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid
SMILESCCCn1c(=O)c2[nH]c(C34CCC(O[C@@H](C)CC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C23H34N4O5/c1-4-12-26-18-17(19(30)27(13-5-2)21(26)31)24-20(25-18)22-6-9-23(10-7-22,11-8-22)32-15(3)14-16(28)29/h15H,4-14H2,1-3H3,(H,24,25)(H,28,29)/t15-,22?,23?/m0/s1
InChIKeyORLFPVMSBYGYTC-XGSULNKDSA-N
MW446.55 g/mol
LogP2.93
Rot. Bonds9

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

(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid (PubChem CID 20600670) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid
PubChem CID20600670
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Name(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid
SMILESCCCn1c(=O)c2[nH]c(C34CCC(O[C@@H](C)CC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C23H34N4O5/c1-4-12-26-18-17(19(30)27(13-5-2)21(26)31)24-20(25-18)22-6-9-23(10-7-22,11-8-22)32-15(3)14-16(28)29/h15H,4-14H2,1-3H3,(H,24,25)(H,28,29)/t15-,22?,23?/m0/s1
InChIKeyORLFPVMSBYGYTC-XGSULNKDSA-N
XLogP2.93
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
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
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
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
CID 11995553
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
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
3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
CID 18767637
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid?
The IUPAC name of (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid (CID 20600670) is (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid.
What is the SMILES notation for (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid?
The canonical SMILES for (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid is CCCn1c(=O)c2[nH]c(C34CCC(O[C@@H](C)CC(=O)O)(CC3)CC4)nc2n(CCC)c1=O.
What is the InChIKey of (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid?
The InChIKey is ORLFPVMSBYGYTC-XGSULNKDSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-4-12-26-18-17(19(30)27(13-5-2)21(26)31)24-20(25-18)22-6-9-23(10-7-22,11-8-22)32-15(3)14-16(28)29/h15H,4-14H2,1-3H3,(H,24,25)(H,28,29)/t15-,22?,23?/m0/s1.
What are the key properties of (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid?
(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid has a molecular weight of 446.55 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid is sourced from PubChem (CID 20600670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).