1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione

C20H28N4O2 — CID 11948288

IUPAC1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34C[C@@H]5CC3C[C@@H](C5)C4)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14?,20?
InChIKeyPJBFVWGQFLYWCB-QUYAXPHCSA-N
MW356.47 g/mol
LogP2.78
Rot. Bonds5

About 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione

1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione (PubChem CID 11948288) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione
PubChem CID11948288
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34C[C@@H]5CC3C[C@@H](C5)C4)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14?,20?
InChIKeyPJBFVWGQFLYWCB-QUYAXPHCSA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione with MolForge

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Related Compounds

Dpcpx
CID 1329
8-Cyclopentyltheophylline
CID 1917
8-(Dicyclopropylmethyl)-1,3-dipropylxanthine
CID 131337
Psb 36
CID 11689583
Cpfpx
CID 5461879
8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione
CID 10041802
Midaxifylline
CID 3047747
8-(Hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl-1H-purine-2,6-dione
CID 64627
1h-Purine-2,6-dione, 8-cyclohexyl-3,7-dihydro-1,3-dipropyl-
CID 184691
8-(4-hydroxybicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 9950776
8-Cyclopentyl-3-(2-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione
CID 9973422
1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-3-methyl-1-propyl-
CID 10612507

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione (CID 11948288) is 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C34C[C@@H]5CC3C[C@@H](C5)C4)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione?
The InChIKey is PJBFVWGQFLYWCB-QUYAXPHCSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14?,20?.
What are the key properties of 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione?
1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione has a molecular weight of 356.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione is sourced from PubChem (CID 11948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).