[(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane

C21H30Cl2IN3O3Si — CID 174041992

About [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane

[(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 174041992) has the molecular formula C21H30Cl2IN3O3Si and a molecular weight of 598.39 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 174041992
• Molecular Formula: C21H30Cl2IN3O3Si
• Molecular Weight: 598.39 g/mol
• Exact Mass: 597.05
• IUPAC Name: [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: CC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n3cc(I)c4c(Cl)nc(Cl)nc43)[C@@H]2O1
• InChI: InChI=1S/C21H30Cl2IN3O3Si/c1-20(2,3)31(6,7)28-10-11-8-13(16-15(11)29-21(4,5)30-16)27-9-12(24)14-17(22)25-19(23)26-18(14)27/h9,11,13,15-16H,8,10H2,1-7H3/t11-,13-,15-,16+/m1/s1
• InChIKey: WJWOBXNCHOZMKD-CUBALJKWSA-N
• XLogP: 6.45
• TPSA: 58.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.39
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane (CID 174041992) is [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n3cc(I)c4c(Cl)nc(Cl)nc43)[C@@H]2O1.

What is the InChIKey of [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is WJWOBXNCHOZMKD-CUBALJKWSA-N. The full InChI is InChI=1S/C21H30Cl2IN3O3Si/c1-20(2,3)31(6,7)28-10-11-8-13(16-15(11)29-21(4,5)30-16)27-9-12(24)14-17(22)25-19(23)26-18(14)27/h9,11,13,15-16H,8,10H2,1-7H3/t11-,13-,15-,16+/m1/s1.

What are the key properties of [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane?

[(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 598.39 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174041992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).