8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C23H25N5O4 — CID 3126093

IUPAC8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H25N5O4/c1-15-8-6-7-11-18(15)32-14-17(29)13-28-19-20(27(2)23(31)26-21(19)30)25-22(28)24-12-16-9-4-3-5-10-16/h3-11,17,29H,12-14H2,1-2H3,(H,24,25)(H,26,30,31)
InChIKeyJSUGBGWTSFJOGI-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.78
Rot. Bonds8

About 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 3126093) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
PubChem CID3126093
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H25N5O4/c1-15-8-6-7-11-18(15)32-14-17(29)13-28-19-20(27(2)23(31)26-21(19)30)25-22(28)24-12-16-9-4-3-5-10-16/h3-11,17,29H,12-14H2,1-2H3,(H,24,25)(H,26,30,31)
InChIKeyJSUGBGWTSFJOGI-UHFFFAOYSA-N
XLogP1.78
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 3126093) is 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1ccccc1OCC(O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The InChIKey is JSUGBGWTSFJOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-15-8-6-7-11-18(15)32-14-17(29)13-28-19-20(27(2)23(31)26-21(19)30)25-22(28)24-12-16-9-4-3-5-10-16/h3-11,17,29H,12-14H2,1-2H3,(H,24,25)(H,26,30,31).
What are the key properties of 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 435.48 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3126093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).