8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C18H22N4O5 — CID 3709177

IUPAC8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIInChI=1S/C18H22N4O5/c1-20-15-14(16(23)21(2)18(20)24)22(17(19-15)27-9-8-25-3)11-12-6-5-7-13(10-12)26-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyJBKADAZAQBLLOT-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.52
Rot. Bonds7

About 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3709177) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3709177
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIInChI=1S/C18H22N4O5/c1-20-15-14(16(23)21(2)18(20)24)22(17(19-15)27-9-8-25-3)11-12-6-5-7-13(10-12)26-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyJBKADAZAQBLLOT-UHFFFAOYSA-N
XLogP0.52
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
HC-070
CID 85473309
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
3,7-dihydro-1,3,7-trimethyl-8-((1E)-2-(3,4,5-trimethoxyphenyl)ethenyl)-1H-Purine-2,6-dione
CID 6445882
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 5379728
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
13-(Methylamino)-23,24,25-Trioxa-17,18,19,21-Tetrazatetracyclo-Tricosa-1(3),2(10),4(11),12(14),13(18),16(19)-Hexan-15-One
CID 118704899

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3709177) is 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1.
What is the InChIKey of 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JBKADAZAQBLLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-20-15-14(16(23)21(2)18(20)24)22(17(19-15)27-9-8-25-3)11-12-6-5-7-13(10-12)26-4/h5-7,10H,8-9,11H2,1-4H3.
What are the key properties of 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 374.40 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3709177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).