6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione

C17H23N5O3 — CID 40789293

About 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione

6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 40789293) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 40789293
• Molecular Formula: C17H23N5O3
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.18
• IUPAC Name: 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: CC[C@@H](C)n1c(C)c(C)n2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12
• InChI: InChI=1S/C17H23N5O3/c1-7-9(2)21-11(4)12(5)22-13-14(18-16(21)22)19(6)17(25)20(15(13)24)8-10(3)23/h9H,7-8H2,1-6H3/t9-/m1/s1
• InChIKey: HHZRTWOVCHRYGM-SECBINFHSA-N
• XLogP: 1.33
• TPSA: 83.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.40
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione (CID 40789293) is 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione is CC[C@@H](C)n1c(C)c(C)n2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12.

What is the InChIKey of 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione?

The InChIKey is HHZRTWOVCHRYGM-SECBINFHSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-7-9(2)21-11(4)12(5)22-13-14(18-16(21)22)19(6)17(25)20(15(13)24)8-10(3)23/h9H,7-8H2,1-6H3/t9-/m1/s1.

What are the key properties of 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione?

6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 345.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40789293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).