8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione

C12H16N4O2 — CID 1917

IUPAC8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeySCVHFRLUNIOSGI-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.62
Rot. Bonds1

About 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione

8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 1917) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID1917
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeySCVHFRLUNIOSGI-UHFFFAOYSA-N
XLogP0.62
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Isobutyl-1-methylxanthine
CID 3758
Dpcpx
CID 1329
8-Aminotheophylline
CID 95034
Rolofylline
CID 11948288
Cipamfylline
CID 71356
Gsk-256073
CID 46215799
8-(Dicyclopropylmethyl)-1,3-dipropylxanthine
CID 131337
8-Cyclohexylcaffeine
CID 225229
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
8-Isopropyltheophylline
CID 76103
3,9-Dihydro-1,3-dimethyl-8-propyl-1H-purine-2,6-dione
CID 76104
Cpfpx
CID 5461879

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione (CID 1917) is 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O.
What is the InChIKey of 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is SCVHFRLUNIOSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione?
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 248.29 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 1917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).