[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate

C27H37N7O9SSi — CID 157326804

About [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate

[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate (PubChem CID 157326804) has the molecular formula C27H37N7O9SSi and a molecular weight of 663.79 g/mol. Its IUPAC name is [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate.

Molecular Properties

• Compound Name: [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate
• PubChem CID: 157326804
• Molecular Formula: C27H37N7O9SSi
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.21
• IUPAC Name: [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate
• SMILES: C[C@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COS(=O)(=O)NC(=O)CCC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H37N7O9SSi/c1-16-20(13-41-44(39,40)32-21(36)12-11-19(35)17-9-7-8-10-18(17)34(37)38)42-26(23(16)43-45(5,6)27(2,3)4)33-15-31-22-24(28)29-14-30-25(22)33/h7-10,14-16,20,23,26H,11-13H2,1-6H3,(H,32,36)(H2,28,29,30)/t16-,20-,23?,26-/m1/s1
• InChIKey: BEVAONDBXJDDMC-JRCOIQBDSA-N
• XLogP: 3.28
• TPSA: 220.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate?

The IUPAC name of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate (CID 157326804) is [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate.

What is the SMILES notation for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate?

The canonical SMILES for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate is C[C@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COS(=O)(=O)NC(=O)CCC(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate?

The InChIKey is BEVAONDBXJDDMC-JRCOIQBDSA-N. The full InChI is InChI=1S/C27H37N7O9SSi/c1-16-20(13-41-44(39,40)32-21(36)12-11-19(35)17-9-7-8-10-18(17)34(37)38)42-26(23(16)43-45(5,6)27(2,3)4)33-15-31-22-24(28)29-14-30-25(22)33/h7-10,14-16,20,23,26H,11-13H2,1-6H3,(H,32,36)(H2,28,29,30)/t16-,20-,23?,26-/m1/s1.

What are the key properties of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate?

[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate has a molecular weight of 663.79 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate is sourced from PubChem (CID 157326804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).