tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C25H40N4O5Si — CID 20624738

About tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 20624738) has the molecular formula C25H40N4O5Si and a molecular weight of 504.70 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
• PubChem CID: 20624738
• Molecular Formula: C25H40N4O5Si
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.28
• IUPAC Name: tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1c1c[nH]c2cncnc12
• InChI: InChI=1S/C25H40N4O5Si/c1-23(2,3)34-22(30)29-17(13-31-35(9,10)24(4,5)6)20-21(33-25(7,8)32-20)19(29)15-11-27-16-12-26-14-28-18(15)16/h11-12,14,17,19-21,27H,13H2,1-10H3/t17-,19+,20-,21+/m1/s1
• InChIKey: ASIYLIUTZCALCW-PMXSJFBMSA-N
• XLogP: 5.16
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 20624738) is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1c1c[nH]c2cncnc12.

What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The InChIKey is ASIYLIUTZCALCW-PMXSJFBMSA-N. The full InChI is InChI=1S/C25H40N4O5Si/c1-23(2,3)34-22(30)29-17(13-31-35(9,10)24(4,5)6)20-21(33-25(7,8)32-20)19(29)15-11-27-16-12-26-14-28-18(15)16/h11-12,14,17,19-21,27H,13H2,1-10H3/t17-,19+,20-,21+/m1/s1.

What are the key properties of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 504.70 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 20624738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).