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

C23H20N6O3 — CID 122506006

IUPAC7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(O)cc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C23H20N6O3/c30-15-8-9-16-17(10-15)25-18(24-16)11-19-26-21-20(28(19)12-13-4-2-1-3-5-13)22(31)27-23(32)29(21)14-6-7-14/h1-5,8-10,14,30H,6-7,11-12H2,(H,24,25)(H,27,31,32)
InChIKeyPNHHLSZYXLYIJJ-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.44
Rot. Bonds5

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

7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (PubChem CID 122506006) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
PubChem CID122506006
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(O)cc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C23H20N6O3/c30-15-8-9-16-17(10-15)25-18(24-16)11-19-26-21-20(28(19)12-13-4-2-1-3-5-13)22(31)27-23(32)29(21)14-6-7-14/h1-5,8-10,14,30H,6-7,11-12H2,(H,24,25)(H,27,31,32)
InChIKeyPNHHLSZYXLYIJJ-UHFFFAOYSA-N
XLogP2.44
TPSA121.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (CID 122506006) is 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(O)cc4[nH]3)n(Cc3ccccc3)c12.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is PNHHLSZYXLYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c30-15-8-9-16-17(10-15)25-18(24-16)11-19-26-21-20(28(19)12-13-4-2-1-3-5-13)22(31)27-23(32)29(21)14-6-7-14/h1-5,8-10,14,30H,6-7,11-12H2,(H,24,25)(H,27,31,32).
What are the key properties of 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 428.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 122506006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).