ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate

C19H27N5O4 — CID 16610231

About ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate

ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate (PubChem CID 16610231) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate
• PubChem CID: 16610231
• Molecular Formula: C19H27N5O4
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.21
• IUPAC Name: ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate
• SMILES: CCOC(=O)CCn1c(=O)c2c(nc3n(C(C)CC)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C19H27N5O4/c1-7-11(3)23-12(4)13(5)24-15-16(20-18(23)24)21(6)19(27)22(17(15)26)10-9-14(25)28-8-2/h11H,7-10H2,1-6H3
• InChIKey: APALSMWTGKINSR-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate?

The IUPAC name of ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate (CID 16610231) is ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate.

What is the SMILES notation for ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate?

The canonical SMILES for ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate is CCOC(=O)CCn1c(=O)c2c(nc3n(C(C)CC)c(C)c(C)n23)n(C)c1=O.

What is the InChIKey of ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate?

The InChIKey is APALSMWTGKINSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-7-11(3)23-12(4)13(5)24-15-16(20-18(23)24)21(6)19(27)22(17(15)26)10-9-14(25)28-8-2/h11H,7-10H2,1-6H3.

What are the key properties of ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate?

ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate has a molecular weight of 389.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate is sourced from PubChem (CID 16610231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).