2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C32H50N10O8S2 — CID 123927550

About 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 123927550) has the molecular formula C32H50N10O8S2 and a molecular weight of 766.95 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
• PubChem CID: 123927550
• Molecular Formula: C32H50N10O8S2
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.33
• IUPAC Name: 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
• SMILES: COc1nc(N2CCN(CCOCCOCCOCCOC(=O)CCCCC3SCC4NC(=O)NC43)CC2)nc(OC)c1Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C32H50N10O8S2/c1-45-28-27(52-32-36-23(33)19-24(34)37-32)29(46-2)40-30(39-28)42-9-7-41(8-10-42)11-12-47-13-14-48-15-16-49-17-18-50-25(43)6-4-3-5-22-26-21(20-51-22)35-31(44)38-26/h19,21-22,26H,3-18,20H2,1-2H3,(H2,35,38,44)(H4,33,34,36,37)
• InChIKey: PPGBFQWMVCJXMZ-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 223.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The IUPAC name of 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 123927550) is 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

What is the SMILES notation for 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The canonical SMILES for 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is COc1nc(N2CCN(CCOCCOCCOCCOC(=O)CCCCC3SCC4NC(=O)NC43)CC2)nc(OC)c1Sc1nc(N)cc(N)n1.

What is the InChIKey of 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The InChIKey is PPGBFQWMVCJXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N10O8S2/c1-45-28-27(52-32-36-23(33)19-24(34)37-32)29(46-2)40-30(39-28)42-9-7-41(8-10-42)11-12-47-13-14-48-15-16-49-17-18-50-25(43)6-4-3-5-22-26-21(20-51-22)35-31(44)38-26/h19,21-22,26H,3-18,20H2,1-2H3,(H2,35,38,44)(H4,33,34,36,37).

What are the key properties of 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 766.95 g/mol, XLogP of 1.04, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 123927550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).