8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione

C19H25N5O4 — CID 3061133

IUPAC8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCCN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)CO
InChIInChI=1S/C19H25N5O4/c1-4-23(10-13-8-6-5-7-9-13)18-20-16-15(24(18)11-14(26)12-25)17(27)22(3)19(28)21(16)2/h5-9,14,25-26H,4,10-12H2,1-3H3
InChIKeyDCUFNKYDJMUSQN-UHFFFAOYSA-N
MW387.44 g/mol
LogP-0.19
Rot. Bonds7

About 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione

8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3061133) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3061133
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCCN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)CO
InChIInChI=1S/C19H25N5O4/c1-4-23(10-13-8-6-5-7-9-13)18-20-16-15(24(18)11-14(26)12-25)17(27)22(3)19(28)21(16)2/h5-9,14,25-26H,4,10-12H2,1-3H3
InChIKeyDCUFNKYDJMUSQN-UHFFFAOYSA-N
XLogP-0.19
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione (CID 3061133) is 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione is CCN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)CO.
What is the InChIKey of 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is DCUFNKYDJMUSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-4-23(10-13-8-6-5-7-9-13)18-20-16-15(24(18)11-14(26)12-25)17(27)22(3)19(28)21(16)2/h5-9,14,25-26H,4,10-12H2,1-3H3.
What are the key properties of 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3061133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).