tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate

C42H48N8O10S — CID 137333459

About tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate (PubChem CID 137333459) has the molecular formula C42H48N8O10S and a molecular weight of 856.96 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
• PubChem CID: 137333459
• Molecular Formula: C42H48N8O10S
• Molecular Weight: 856.96 g/mol
• Exact Mass: 856.32
• IUPAC Name: tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C42H48N8O10S/c1-40(2,3)60-39(53)47-29(21-22-31(51)48-42(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28)37(52)49-61(54,55)56-23-30-33-34(59-41(4,5)58-33)38(57-30)50-25-46-32-35(43)44-24-45-36(32)50/h6-20,24-25,29-30,33-34,38H,21-23H2,1-5H3,(H,47,53)(H,48,51)(H,49,52)(H2,43,44,45)/t29-,30-,33-,34-,38-/m1/s1
• InChIKey: YRRRNQAUFCGPFX-LFGNPKQDSA-N
• XLogP: 3.99
• TPSA: 237.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.96
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate (CID 137333459) is tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?

The InChIKey is YRRRNQAUFCGPFX-LFGNPKQDSA-N. The full InChI is InChI=1S/C42H48N8O10S/c1-40(2,3)60-39(53)47-29(21-22-31(51)48-42(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28)37(52)49-61(54,55)56-23-30-33-34(59-41(4,5)58-33)38(57-30)50-25-46-32-35(43)44-24-45-36(32)50/h6-20,24-25,29-30,33-34,38H,21-23H2,1-5H3,(H,47,53)(H,48,51)(H,49,52)(H2,43,44,45)/t29-,30-,33-,34-,38-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate has a molecular weight of 856.96 g/mol, XLogP of 3.99, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 137333459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).