8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C19H25N5O4 — CID 3147928

IUPAC8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O4/c1-12-8-6-7-9-14(12)28-11-13(25)10-24-15-16(20-18(24)21(2)3)22(4)19(27)23(5)17(15)26/h6-9,13,25H,10-11H2,1-5H3
InChIKeyMPONFDPSSNCFEQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.25
Rot. Bonds6

About 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3147928) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3147928
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O4/c1-12-8-6-7-9-14(12)28-11-13(25)10-24-15-16(20-18(24)21(2)3)22(4)19(27)23(5)17(15)26/h6-9,13,25H,10-11H2,1-5H3
InChIKeyMPONFDPSSNCFEQ-UHFFFAOYSA-N
XLogP0.25
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 3147928) is 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cc1ccccc1OCC(O)Cn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MPONFDPSSNCFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-12-8-6-7-9-14(12)28-11-13(25)10-24-15-16(20-18(24)21(2)3)22(4)19(27)23(5)17(15)26/h6-9,13,25H,10-11H2,1-5H3.
What are the key properties of 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3147928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).