1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

C21H25N7O2S2 — CID 42988273

About 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 42988273) has the molecular formula C21H25N7O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 42988273
• Molecular Formula: C21H25N7O2S2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.15
• IUPAC Name: 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
• SMILES: CC1CCc2c(sc3nc(SCCCn4c(=O)c5c(ncn5C)n(C)c4=O)nc(N)c23)C1
• InChI: InChI=1S/C21H25N7O2S2/c1-11-5-6-12-13(9-11)32-18-14(12)16(22)24-20(25-18)31-8-4-7-28-19(29)15-17(23-10-26(15)2)27(3)21(28)30/h10-11H,4-9H2,1-3H3,(H2,22,24,25)
• InChIKey: KUVMOQNBAXNOKJ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 113.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?

The IUPAC name of 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (CID 42988273) is 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?

The canonical SMILES for 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is CC1CCc2c(sc3nc(SCCCn4c(=O)c5c(ncn5C)n(C)c4=O)nc(N)c23)C1.

What is the InChIKey of 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?

The InChIKey is KUVMOQNBAXNOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S2/c1-11-5-6-12-13(9-11)32-18-14(12)16(22)24-20(25-18)31-8-4-7-28-19(29)15-17(23-10-26(15)2)27(3)21(28)30/h10-11H,4-9H2,1-3H3,(H2,22,24,25).

What are the key properties of 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?

1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 471.61 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 42988273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).