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

C21H19N7O2 — CID 122506023

IUPAC8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(N)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C21H19N7O2/c1-27-19-18(20(29)26-21(27)30)28(11-12-5-3-2-4-6-12)17(25-19)10-16-23-14-8-7-13(22)9-15(14)24-16/h2-9H,10-11,22H2,1H3,(H,23,24)(H,26,29,30)
InChIKeyBSPOXIARAGAMSY-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.52
Rot. Bonds4

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

8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione (PubChem CID 122506023) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione
PubChem CID122506023
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(N)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C21H19N7O2/c1-27-19-18(20(29)26-21(27)30)28(11-12-5-3-2-4-6-12)17(25-19)10-16-23-14-8-7-13(22)9-15(14)24-16/h2-9H,10-11,22H2,1H3,(H,23,24)(H,26,29,30)
InChIKeyBSPOXIARAGAMSY-UHFFFAOYSA-N
XLogP1.52
TPSA127.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione (CID 122506023) is 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(N)cc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione?
The InChIKey is BSPOXIARAGAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-27-19-18(20(29)26-21(27)30)28(11-12-5-3-2-4-6-12)17(25-19)10-16-23-14-8-7-13(22)9-15(14)24-16/h2-9H,10-11,22H2,1H3,(H,23,24)(H,26,29,30).
What are the key properties of 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione?
8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione has a molecular weight of 401.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 122506023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).