3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione

C25H25ClN4O5 — CID 25352472

IUPAC3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCOc1cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@H]2CCCO2)cc(Cl)c1OC
InChIInChI=1S/C25H25ClN4O5/c1-33-19-12-16(11-18(26)21(19)34-2)22-27-23-20(29(22)14-17-9-6-10-35-17)24(31)28-25(32)30(23)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,28,31,32)/t17-/m1/s1
InChIKeyZGZXSWXNVWBQHJ-QGZVFWFLSA-N
MW496.95 g/mol
LogP3.45
Rot. Bonds7

About 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione

3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 25352472) has the molecular formula C25H25ClN4O5 and a molecular weight of 496.95 g/mol. Its IUPAC name is 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
PubChem CID25352472
Molecular FormulaC25H25ClN4O5
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC Name3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCOc1cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@H]2CCCO2)cc(Cl)c1OC
InChIInChI=1S/C25H25ClN4O5/c1-33-19-12-16(11-18(26)21(19)34-2)22-27-23-20(29(22)14-17-9-6-10-35-17)24(31)28-25(32)30(23)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,28,31,32)/t17-/m1/s1
InChIKeyZGZXSWXNVWBQHJ-QGZVFWFLSA-N
XLogP3.45
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3-benzyl-8-(4-methoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25341710
3-benzyl-8-(4-ethylphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083552
3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083551
3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione
CID 166186470
4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
CID 41106717
3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
CID 2998299
7-(2-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048803
5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578027
3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854662
3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
CID 167799062
7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213
(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51151969

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione (CID 25352472) is 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione is COc1cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@H]2CCCO2)cc(Cl)c1OC.
What is the InChIKey of 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is ZGZXSWXNVWBQHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25ClN4O5/c1-33-19-12-16(11-18(26)21(19)34-2)22-27-23-20(29(22)14-17-9-6-10-35-17)24(31)28-25(32)30(23)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,28,31,32)/t17-/m1/s1.
What are the key properties of 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 496.95 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 25352472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).