benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

C21H23N5O5 — CID 42536415

About benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 42536415) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 42536415
• Molecular Formula: C21H23N5O5
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.17
• IUPAC Name: benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• SMILES: Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1CCCO
• InChI: InChI=1S/C21H23N5O5/c1-14-11-25-17-18(22-20(25)24(14)9-6-10-27)23(2)21(30)26(19(17)29)12-16(28)31-13-15-7-4-3-5-8-15/h3-5,7-8,11,27H,6,9-10,12-13H2,1-2H3
• InChIKey: CXWVWPHYFNHXRF-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The IUPAC name of benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 42536415) is benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

What is the SMILES notation for benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The canonical SMILES for benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1CCCO.

What is the InChIKey of benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The InChIKey is CXWVWPHYFNHXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-14-11-25-17-18(22-20(25)24(14)9-6-10-27)23(2)21(30)26(19(17)29)12-16(28)31-13-15-7-4-3-5-8-15/h3-5,7-8,11,27H,6,9-10,12-13H2,1-2H3.

What are the key properties of benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 425.45 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 42536415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).