2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol

C34H35N3O5S — CID 91277027

About 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol

2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol (PubChem CID 91277027) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol.

Molecular Properties

• Compound Name: 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol
• PubChem CID: 91277027
• Molecular Formula: C34H35N3O5S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol
• SMILES: CC1(OCc2ccccc2)C(OCc2ccccc2)C(CCOCc2ccccc2)OC1(O)c1scc2c(N)ncnc12
• InChI: InChI=1S/C34H35N3O5S/c1-33(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(17-18-39-19-24-11-5-2-6-12-24)42-34(33,38)31-29-27(22-43-31)32(35)37-23-36-29/h2-16,22-23,28,30,38H,17-21H2,1H3,(H2,35,36,37)
• InChIKey: RXKYLIACDSTCPP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 108.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol?

The IUPAC name of 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol (CID 91277027) is 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol.

What is the SMILES notation for 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol?

The canonical SMILES for 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol is CC1(OCc2ccccc2)C(OCc2ccccc2)C(CCOCc2ccccc2)OC1(O)c1scc2c(N)ncnc12.

What is the InChIKey of 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol?

The InChIKey is RXKYLIACDSTCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-33(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(17-18-39-19-24-11-5-2-6-12-24)42-34(33,38)31-29-27(22-43-31)32(35)37-23-36-29/h2-16,22-23,28,30,38H,17-21H2,1H3,(H2,35,36,37).

What are the key properties of 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol?

2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol has a molecular weight of 597.74 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(2-phenylmethoxyethyl)oxolan-2-ol is sourced from PubChem (CID 91277027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).