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

C55H74N8O9Si — CID 137078168

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

tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 137078168) has the molecular formula C55H74N8O9Si and a molecular weight of 1019.33 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 137078168
• Molecular Formula: C55H74N8O9Si
• Molecular Weight: 1019.33 g/mol
• Exact Mass: 1018.53
• IUPAC Name: tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c2c[nH]c3c(N=[N+]=[N-])ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C55H74N8O9Si/c1-34(2)43(60-51(65)71-53(9,10)11)50(64)70-47-42(31-68-55(38-24-18-15-19-25-38,39-26-20-16-21-27-39)40-28-22-17-23-29-40)63(52(66)72-54(12,13)14)46(41-30-57-45-44(41)58-32-59-49(45)61-62-56)48(47)67-33-69-73(35(3)4,36(5)6)37(7)8/h15-30,32,34-37,42-43,46-48,57H,31,33H2,1-14H3,(H,60,65)/t42-,43+,46+,47-,48+/m1/s1
• InChIKey: LWKYKZOKXAXOJJ-DTJYZMPASA-N
• XLogP: 12.56
• TPSA: 212.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.33
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate (CID 137078168) is tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c2c[nH]c3c(N=[N+]=[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-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is LWKYKZOKXAXOJJ-DTJYZMPASA-N. The full InChI is InChI=1S/C55H74N8O9Si/c1-34(2)43(60-51(65)71-53(9,10)11)50(64)70-47-42(31-68-55(38-24-18-15-19-25-38,39-26-20-16-21-27-39)40-28-22-17-23-29-40)63(52(66)72-54(12,13)14)46(41-30-57-45-44(41)58-32-59-49(45)61-62-56)48(47)67-33-69-73(35(3)4,36(5)6)37(7)8/h15-30,32,34-37,42-43,46-48,57H,31,33H2,1-14H3,(H,60,65)/t42-,43+,46+,47-,48+/m1/s1.

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

tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 1019.33 g/mol, XLogP of 12.56, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 137078168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).