8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione

C16H23FN4O2 — CID 10041802

IUPAC8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCF)c1=O
InChIInChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)
InChIKeyGGGMDKJPUXTDAW-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.31
Rot. Bonds6

About 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione

8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione (PubChem CID 10041802) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione
PubChem CID10041802
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCF)c1=O
InChIInChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)
InChIKeyGGGMDKJPUXTDAW-UHFFFAOYSA-N
XLogP2.31
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dpcpx
CID 1329
8-Cyclopentyltheophylline
CID 1917
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
((S)-(-)-8-(3-oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione)
CID 60949

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione (CID 10041802) is 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCF)c1=O.
What is the InChIKey of 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione?
The InChIKey is GGGMDKJPUXTDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19).
What are the key properties of 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione?
8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione has a molecular weight of 322.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-3-(3-fluoropropyl)-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 10041802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).