tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate

C39H57N7O11S — CID 153493857

About tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate

tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate (PubChem CID 153493857) has the molecular formula C39H57N7O11S and a molecular weight of 831.99 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate
• PubChem CID: 153493857
• Molecular Formula: C39H57N7O11S
• Molecular Weight: 831.99 g/mol
• Exact Mass: 831.38
• IUPAC Name: tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate
• SMILES: Cc1cc(C)c(C(C)(C)CC(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)c(OC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C39H57N7O11S/c1-21-15-22(2)28(23(16-21)54-35(49)44-25(36(3,4)5)13-14-27(48)55-37(6,7)8)38(9,10)17-26(47)45-58(50,51)52-18-24-30-31(57-39(11,12)56-30)34(53-24)46-20-43-29-32(40)41-19-42-33(29)46/h15-16,19-20,24-25,30-31,34H,13-14,17-18H2,1-12H3,(H,44,49)(H,45,47)(H2,40,41,42)/t24-,25+,30-,31-,34-/m1/s1
• InChIKey: YNOSQNWTMRFNGT-RJVNQJJGSA-N
• XLogP: 4.81
• TPSA: 234.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate?

The IUPAC name of tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate (CID 153493857) is tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate?

The canonical SMILES for tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate is Cc1cc(C)c(C(C)(C)CC(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)c(OC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(C)(C)C)c1.

What is the InChIKey of tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate?

The InChIKey is YNOSQNWTMRFNGT-RJVNQJJGSA-N. The full InChI is InChI=1S/C39H57N7O11S/c1-21-15-22(2)28(23(16-21)54-35(49)44-25(36(3,4)5)13-14-27(48)55-37(6,7)8)38(9,10)17-26(47)45-58(50,51)52-18-24-30-31(57-39(11,12)56-30)34(53-24)46-20-43-29-32(40)41-19-42-33(29)46/h15-16,19-20,24-25,30-31,34H,13-14,17-18H2,1-12H3,(H,44,49)(H,45,47)(H2,40,41,42)/t24-,25+,30-,31-,34-/m1/s1.

What are the key properties of tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate?

tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate has a molecular weight of 831.99 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[2-[4-[[(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]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]carbonylamino]-5,5-dimethylhexanoate is sourced from PubChem (CID 153493857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).