8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione

C20H27N5O4 — CID 3159073

IUPAC8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C20H27N5O4/c1-5-13(2)21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14(26)12-29-15-9-7-6-8-10-15/h6-10,13-14,26H,5,11-12H2,1-4H3,(H,21,22)
InChIKeyXDFUSHARKRUOMV-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.08
Rot. Bonds8

About 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione

8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3159073) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3159073
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C20H27N5O4/c1-5-13(2)21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14(26)12-29-15-9-7-6-8-10-15/h6-10,13-14,26H,5,11-12H2,1-4H3,(H,21,22)
InChIKeyXDFUSHARKRUOMV-UHFFFAOYSA-N
XLogP1.08
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 30842731
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159070
7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135613199
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 30842718
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325

Frequently Asked Questions

What is the IUPAC name of 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione (CID 3159073) is 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione is CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is XDFUSHARKRUOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-5-13(2)21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14(26)12-29-15-9-7-6-8-10-15/h6-10,13-14,26H,5,11-12H2,1-4H3,(H,21,22).
What are the key properties of 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 401.47 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3159073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).