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

C46H56N6O9S — CID 90075193

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

tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 90075193) has the molecular formula C46H56N6O9S and a molecular weight of 869.05 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 90075193
• Molecular Formula: C46H56N6O9S
• Molecular Weight: 869.05 g/mol
• Exact Mass: 868.38
• IUPAC Name: tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCOS)[C@H](c2c[nH]c3c(N)ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H56N6O9S/c1-28(2)34(51-42(54)60-44(3,4)5)41(53)59-38-33(25-57-46(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31)52(43(55)61-45(6,7)8)37(39(38)56-27-58-62)32-24-48-36-35(32)49-26-50-40(36)47/h9-24,26,28,33-34,37-39,48,62H,25,27H2,1-8H3,(H,51,54)(H2,47,49,50)/t33-,34?,37+,38-,39+/m1/s1
• InChIKey: LOVPCVWGQJRFOT-IYJSBNKLSA-N
• XLogP: 7.87
• TPSA: 189.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.05
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate (CID 90075193) is tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCOS)[C@H](c2c[nH]c3c(N)ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.

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

The InChIKey is LOVPCVWGQJRFOT-IYJSBNKLSA-N. The full InChI is InChI=1S/C46H56N6O9S/c1-28(2)34(51-42(54)60-44(3,4)5)41(53)59-38-33(25-57-46(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31)52(43(55)61-45(6,7)8)37(39(38)56-27-58-62)32-24-48-36-35(32)49-26-50-40(36)47/h9-24,26,28,33-34,37-39,48,62H,25,27H2,1-8H3,(H,51,54)(H2,47,49,50)/t33-,34?,37+,38-,39+/m1/s1.

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

tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 869.05 g/mol, XLogP of 7.87, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90075193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).