8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione

C18H24N4O2 — CID 57074385

IUPAC8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@@H]3C[C@@H]4C=C[C@@H]3C4)nc2n(CCC)c1=O
InChIInChI=1S/C18H24N4O2/c1-3-7-21-16-14(17(23)22(8-4-2)18(21)24)19-15(20-16)13-10-11-5-6-12(13)9-11/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,12-,13-/m1/s1
InChIKeyLMZOGRHOEMOQIR-JHJVBQTASA-N
MW328.42 g/mol
LogP2.39
Rot. Bonds5

About 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 57074385) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID57074385
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@@H]3C[C@@H]4C=C[C@@H]3C4)nc2n(CCC)c1=O
InChIInChI=1S/C18H24N4O2/c1-3-7-21-16-14(17(23)22(8-4-2)18(21)24)19-15(20-16)13-10-11-5-6-12(13)9-11/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,12-,13-/m1/s1
InChIKeyLMZOGRHOEMOQIR-JHJVBQTASA-N
XLogP2.39
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11551701
8-[(1R,2S,4R,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 166896257
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 18173035
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
CID 163952483
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 57074385) is 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c([C@@H]3C[C@@H]4C=C[C@@H]3C4)nc2n(CCC)c1=O.
What is the InChIKey of 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is LMZOGRHOEMOQIR-JHJVBQTASA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-7-21-16-14(17(23)22(8-4-2)18(21)24)19-15(20-16)13-10-11-5-6-12(13)9-11/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,12-,13-/m1/s1.
What are the key properties of 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 328.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 57074385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).