8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione

C25H39N4O5P — CID 91459113

IUPAC8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34CCC(C=CP(=O)(OCC)OCC)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C25H39N4O5P/c1-5-16-28-20-19(21(30)29(17-6-2)23(28)31)26-22(27-20)25-12-9-24(10-13-25,11-14-25)15-18-35(32,33-7-3)34-8-4/h15,18H,5-14,16-17H2,1-4H3,(H,26,27)
InChIKeyAPDJHVNNJGPFBU-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.08
Rot. Bonds11

About 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 91459113) has the molecular formula C25H39N4O5P and a molecular weight of 506.58 g/mol. Its IUPAC name is 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID91459113
Molecular FormulaC25H39N4O5P
Molecular Weight506.58 g/mol
Exact Mass506.27
IUPAC Name8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34CCC(C=CP(=O)(OCC)OCC)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C25H39N4O5P/c1-5-16-28-20-19(21(30)29(17-6-2)23(28)31)26-22(27-20)25-12-9-24(10-13-25,11-14-25)15-18-35(32,33-7-3)34-8-4/h15,18H,5-14,16-17H2,1-4H3,(H,26,27)
InChIKeyAPDJHVNNJGPFBU-UHFFFAOYSA-N
XLogP5.08
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
CID 18767654
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
CID 18767617
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxabicyclo[2.2.2]octane-1-carbaldehyde
CID 18767721
(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-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxo-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 139949537
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
CID 11995553
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 91459113) is 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C34CCC(C=CP(=O)(OCC)OCC)(CC3)CC4)nc2n(CCC)c1=O.
What is the InChIKey of 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is APDJHVNNJGPFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N4O5P/c1-5-16-28-20-19(21(30)29(17-6-2)23(28)31)26-22(27-20)25-12-9-24(10-13-25,11-14-25)15-18-35(32,33-7-3)34-8-4/h15,18H,5-14,16-17H2,1-4H3,(H,26,27).
What are the key properties of 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 506.58 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 91459113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).