tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

C38H66N6O9Si2 — CID 90008565

About tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (PubChem CID 90008565) has the molecular formula C38H66N6O9Si2 and a molecular weight of 807.15 g/mol. Its IUPAC name is tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
• PubChem CID: 90008565
• Molecular Formula: C38H66N6O9Si2
• Molecular Weight: 807.15 g/mol
• Exact Mass: 806.44
• IUPAC Name: tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OCC2N(C(=O)OC(C)(C)C)C1c1c[nH]c2c(N)ncnc12
• InChI: InChI=1S/C38H66N6O9Si2/c1-20(2)27(43-35(46)50-37(11,12)13)34(45)49-32-30(25-17-40-29-28(25)41-19-42-33(29)39)44(36(47)51-38(14,15)16)26-18-48-54(21(3)4,22(5)6)53-55(23(7)8,24(9)10)52-31(26)32/h17,19-24,26-27,30-32,40H,18H2,1-16H3,(H,43,46)(H2,39,41,42)/t26?,27-,30?,31?,32?/m0/s1
• InChIKey: QWEKAIMHNREBEL-SDGJVZDJSA-N
• XLogP: 7.62
• TPSA: 189.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.15
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?

The IUPAC name of tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (CID 90008565) is tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.

What is the SMILES notation for tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?

The canonical SMILES for tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OCC2N(C(=O)OC(C)(C)C)C1c1c[nH]c2c(N)ncnc12.

What is the InChIKey of tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?

The InChIKey is QWEKAIMHNREBEL-SDGJVZDJSA-N. The full InChI is InChI=1S/C38H66N6O9Si2/c1-20(2)27(43-35(46)50-37(11,12)13)34(45)49-32-30(25-17-40-29-28(25)41-19-42-33(29)39)44(36(47)51-38(14,15)16)26-18-48-54(21(3)4,22(5)6)53-55(23(7)8,24(9)10)52-31(26)32/h17,19-24,26-27,30-32,40H,18H2,1-16H3,(H,43,46)(H2,39,41,42)/t26?,27-,30?,31?,32?/m0/s1.

What are the key properties of tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?

tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate has a molecular weight of 807.15 g/mol, XLogP of 7.62, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is sourced from PubChem (CID 90008565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).