tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate

C45H54N6O8 — CID 123768184

About tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 123768184) has the molecular formula C45H54N6O8 and a molecular weight of 806.96 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 123768184
• Molecular Formula: C45H54N6O8
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.40
• IUPAC Name: tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1C(O)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1c1c[nH]c2c(N)ncnc12
• InChI: InChI=1S/C45H54N6O8/c1-27(2)33(50-41(54)58-43(3,4)5)40(53)57-38-36(31-24-47-35-34(31)48-26-49-39(35)46)51(42(55)59-44(6,7)8)32(37(38)52)25-56-45(28-18-12-9-13-19-28,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h9-24,26-27,32-33,36-38,47,52H,25H2,1-8H3,(H,50,54)(H2,46,48,49)
• InChIKey: KNZNRRIDOKZDNV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 191.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate (CID 123768184) is tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1C(O)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1c1c[nH]c2c(N)ncnc12.

What is the InChIKey of tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is KNZNRRIDOKZDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N6O8/c1-27(2)33(50-41(54)58-43(3,4)5)40(53)57-38-36(31-24-47-35-34(31)48-26-49-39(35)46)51(42(55)59-44(6,7)8)32(37(38)52)25-56-45(28-18-12-9-13-19-28,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h9-24,26-27,32-33,36-38,47,52H,25H2,1-8H3,(H,50,54)(H2,46,48,49).

What are the key properties of tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate?

tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 806.96 g/mol, XLogP of 7.03, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123768184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).