7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione

C24H20N6O4 — CID 122505994

IUPAC7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4cc5c(cc4[nH]3)OCO5)n(Cc3ccccc3)c12
InChIInChI=1S/C24H20N6O4/c31-23-21-22(30(14-6-7-14)24(32)28-23)27-20(29(21)11-13-4-2-1-3-5-13)10-19-25-15-8-17-18(34-12-33-17)9-16(15)26-19/h1-5,8-9,14H,6-7,10-12H2,(H,25,26)(H,28,31,32)
InChIKeyDYALZIDUQZQWAO-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.47
Rot. Bonds5

About 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione

7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione (PubChem CID 122505994) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione
PubChem CID122505994
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4cc5c(cc4[nH]3)OCO5)n(Cc3ccccc3)c12
InChIInChI=1S/C24H20N6O4/c31-23-21-22(30(14-6-7-14)24(32)28-23)27-20(29(21)11-13-4-2-1-3-5-13)10-19-25-15-8-17-18(34-12-33-17)9-16(15)26-19/h1-5,8-9,14H,6-7,10-12H2,(H,25,26)(H,28,31,32)
InChIKeyDYALZIDUQZQWAO-UHFFFAOYSA-N
XLogP2.47
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione (CID 122505994) is 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4cc5c(cc4[nH]3)OCO5)n(Cc3ccccc3)c12.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione?
The InChIKey is DYALZIDUQZQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c31-23-21-22(30(14-6-7-14)24(32)28-23)27-20(29(21)11-13-4-2-1-3-5-13)10-19-25-15-8-17-18(34-12-33-17)9-16(15)26-19/h1-5,8-9,14H,6-7,10-12H2,(H,25,26)(H,28,31,32).
What are the key properties of 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione?
7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione has a molecular weight of 456.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 122505994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).