7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione

C23H22N6O3 — CID 134262486

IUPAC7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(O)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C23H22N6O3/c1-2-10-28-21-20(22(31)27-23(28)32)29(13-14-6-4-3-5-7-14)19(26-21)12-18-24-16-9-8-15(30)11-17(16)25-18/h3-9,11,30H,2,10,12-13H2,1H3,(H,24,25)(H,27,31,32)
InChIKeyLBRZMJWEEGYHOQ-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.52
Rot. Bonds6

About 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione

7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione (PubChem CID 134262486) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione
PubChem CID134262486
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(O)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C23H22N6O3/c1-2-10-28-21-20(22(31)27-23(28)32)29(13-14-6-4-3-5-7-14)19(26-21)12-18-24-16-9-8-15(30)11-17(16)25-18/h3-9,11,30H,2,10,12-13H2,1H3,(H,24,25)(H,27,31,32)
InChIKeyLBRZMJWEEGYHOQ-UHFFFAOYSA-N
XLogP2.52
TPSA121.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione (CID 134262486) is 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(O)cc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione?
The InChIKey is LBRZMJWEEGYHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-2-10-28-21-20(22(31)27-23(28)32)29(13-14-6-4-3-5-7-14)19(26-21)12-18-24-16-9-8-15(30)11-17(16)25-18/h3-9,11,30H,2,10,12-13H2,1H3,(H,24,25)(H,27,31,32).
What are the key properties of 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione?
7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione has a molecular weight of 430.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione is sourced from PubChem (CID 134262486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).