S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate

C30H33N5O6S — CID 153301888

About S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate

S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate (PubChem CID 153301888) has the molecular formula C30H33N5O6S and a molecular weight of 591.69 g/mol. Its IUPAC name is S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate.

Molecular Properties

• Compound Name: S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
• PubChem CID: 153301888
• Molecular Formula: C30H33N5O6S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.22
• IUPAC Name: S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
• SMILES: COc1ccc(COc2ccc(CNc3ncnc4c3ncn4[C@@H]3O[C@H](CSC(C)=O)[C@@H]4OC(C)(C)OC43)cc2)cc1
• InChI: InChI=1S/C30H33N5O6S/c1-18(36)42-15-23-25-26(41-30(2,3)40-25)29(39-23)35-17-34-24-27(32-16-33-28(24)35)31-13-19-5-11-22(12-6-19)38-14-20-7-9-21(37-4)10-8-20/h5-12,16-17,23,25-26,29H,13-15H2,1-4H3,(H,31,32,33)/t23-,25+,26?,29-/m1/s1
• InChIKey: WHPFNYZKELSZCL-ZNEGPSOXSA-N
• XLogP: 4.72
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate?

The IUPAC name of S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate (CID 153301888) is S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate.

What is the SMILES notation for S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate?

The canonical SMILES for S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate is COc1ccc(COc2ccc(CNc3ncnc4c3ncn4[C@@H]3O[C@H](CSC(C)=O)[C@@H]4OC(C)(C)OC43)cc2)cc1.

What is the InChIKey of S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate?

The InChIKey is WHPFNYZKELSZCL-ZNEGPSOXSA-N. The full InChI is InChI=1S/C30H33N5O6S/c1-18(36)42-15-23-25-26(41-30(2,3)40-25)29(39-23)35-17-34-24-27(32-16-33-28(24)35)31-13-19-5-11-22(12-6-19)38-14-20-7-9-21(37-4)10-8-20/h5-12,16-17,23,25-26,29H,13-15H2,1-4H3,(H,31,32,33)/t23-,25+,26?,29-/m1/s1.

What are the key properties of S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate?

S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate has a molecular weight of 591.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate is sourced from PubChem (CID 153301888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).