8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione

C22H21N5O4 — CID 657477

IUPAC8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H21N5O4/c1-25-19-18(20(28)26(2)22(25)29)27(12-14-6-4-3-5-7-14)21(24-19)23-11-15-8-9-16-17(10-15)31-13-30-16/h3-10H,11-13H2,1-2H3,(H,23,24)
InChIKeyGHJFTIDFLQFAPL-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.82
Rot. Bonds5

About 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione (PubChem CID 657477) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione
PubChem CID657477
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H21N5O4/c1-25-19-18(20(28)26(2)22(25)29)27(12-14-6-4-3-5-7-14)21(24-19)23-11-15-8-9-16-17(10-15)31-13-30-16/h3-10H,11-13H2,1-2H3,(H,23,24)
InChIKeyGHJFTIDFLQFAPL-UHFFFAOYSA-N
XLogP1.82
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione (CID 657477) is 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is GHJFTIDFLQFAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-25-19-18(20(28)26(2)22(25)29)27(12-14-6-4-3-5-7-14)21(24-19)23-11-15-8-9-16-17(10-15)31-13-30-16/h3-10H,11-13H2,1-2H3,(H,23,24).
What are the key properties of 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 419.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 657477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).