1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

C18H23N9O4 — CID 15604418

About 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 15604418) has the molecular formula C18H23N9O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 15604418
• Molecular Formula: C18H23N9O4
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
• SMILES: Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(CCN)c1=O)c(=O)n2C
• InChI: InChI=1S/C18H23N9O4/c1-22-9-20-13-11(22)15(28)26(17(30)24(13)3)6-4-7-27-16(29)12-14(21-10-23(12)2)25(8-5-19)18(27)31/h9-10H,4-8,19H2,1-3H3
• InChIKey: CAFYLOHINKVADI-UHFFFAOYSA-N
• XLogP: -2.31
• TPSA: 149.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?

The IUPAC name of 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (CID 15604418) is 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?

The canonical SMILES for 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(CCN)c1=O)c(=O)n2C.

What is the InChIKey of 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?

The InChIKey is CAFYLOHINKVADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O4/c1-22-9-20-13-11(22)15(28)26(17(30)24(13)3)6-4-7-27-16(29)12-14(21-10-23(12)2)25(8-5-19)18(27)31/h9-10H,4-8,19H2,1-3H3.

What are the key properties of 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?

1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 429.44 g/mol, XLogP of -2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 15604418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).