8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione

C22H28N4O2 — CID 10022684

IUPAC8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@H]3CCC[C@@H]3c3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O2/c1-3-13-25-20-18(21(27)26(14-4-2)22(25)28)23-19(24-20)17-12-8-11-16(17)15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyYVSLCJDYNIHYIX-SJORKVTESA-N
MW380.49 g/mol
LogP3.76
Rot. Bonds6

About 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 10022684) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID10022684
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@H]3CCC[C@@H]3c3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O2/c1-3-13-25-20-18(21(27)26(14-4-2)22(25)28)23-19(24-20)17-12-8-11-16(17)15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyYVSLCJDYNIHYIX-SJORKVTESA-N
XLogP3.76
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57074385
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid
CID 174160011
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
CID 163952483
8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11551701
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
8-[8-(1H-benzimidazol-2-ylmethylamino)-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 18173058
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
1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium
CID 18173057

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 10022684) is 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c([C@H]3CCC[C@@H]3c3ccccc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is YVSLCJDYNIHYIX-SJORKVTESA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-13-25-20-18(21(27)26(14-4-2)22(25)28)23-19(24-20)17-12-8-11-16(17)15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 380.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 10022684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).