[(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane

C31H35ClIN3O3SSi — CID 153401744

About [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 153401744) has the molecular formula C31H35ClIN3O3SSi and a molecular weight of 720.15 g/mol. Its IUPAC name is [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
• PubChem CID: 153401744
• Molecular Formula: C31H35ClIN3O3SSi
• Molecular Weight: 720.15 g/mol
• Exact Mass: 719.09
• IUPAC Name: [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
• SMILES: CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)SC(CI)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
• InChI: InChI=1S/C31H35ClIN3O3SSi/c1-29(2,3)41(21-12-8-6-9-13-21,22-14-10-7-11-15-22)37-19-31(18-33)25-24(38-30(4,5)39-25)28(40-31)36-17-16-23-26(32)34-20-35-27(23)36/h6-17,20,24-25,28H,18-19H2,1-5H3/t24-,25+,28-,31?/m1/s1
• InChIKey: YQHPAKVEXQFAGT-ANGWLLSZSA-N
• XLogP: 6.60
• TPSA: 58.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.15
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?

The IUPAC name of [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane (CID 153401744) is [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane.

What is the SMILES notation for [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?

The canonical SMILES for [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)SC(CI)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1.

What is the InChIKey of [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?

The InChIKey is YQHPAKVEXQFAGT-ANGWLLSZSA-N. The full InChI is InChI=1S/C31H35ClIN3O3SSi/c1-29(2,3)41(21-12-8-6-9-13-21,22-14-10-7-11-15-22)37-19-31(18-33)25-24(38-30(4,5)39-25)28(40-31)36-17-16-23-26(32)34-20-35-27(23)36/h6-17,20,24-25,28H,18-19H2,1-5H3/t24-,25+,28-,31?/m1/s1.

What are the key properties of [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?

[(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 720.15 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 153401744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).