[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate

C33H42FN11O8SSi — CID 159359644

About [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate

[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate (PubChem CID 159359644) has the molecular formula C33H42FN11O8SSi and a molecular weight of 799.92 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate
• PubChem CID: 159359644
• Molecular Formula: C33H42FN11O8SSi
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.27
• IUPAC Name: [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate
• SMILES: C[C@H]1[C@@H](F)[C@H](n2nnc3c(=O)[nH]cnc32)O[C@@H]1COS(=O)(=O)N[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H42FN11O8SSi/c1-18-21(53-32(24(18)34)45-29-26(41-43-45)31(47)38-16-37-29)13-50-54(48,49)42-20-12-23(52-22(20)14-51-55(5,6)33(2,3)4)44-17-39-25-27(35-15-36-28(25)44)40-30(46)19-10-8-7-9-11-19/h7-11,15-18,20-24,32,42H,12-14H2,1-6H3,(H,37,38,47)(H,35,36,40,46)/t18-,20+,21-,22-,23-,24-,32-/m1/s1
• InChIKey: DBNXXIWFYZMKQZ-FVXNZSJGSA-N
• XLogP: 3.01
• TPSA: 232.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate?

The IUPAC name of [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate (CID 159359644) is [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate.

What is the SMILES notation for [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate?

The canonical SMILES for [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate is C[C@H]1[C@@H](F)[C@H](n2nnc3c(=O)[nH]cnc32)O[C@@H]1COS(=O)(=O)N[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate?

The InChIKey is DBNXXIWFYZMKQZ-FVXNZSJGSA-N. The full InChI is InChI=1S/C33H42FN11O8SSi/c1-18-21(53-32(24(18)34)45-29-26(41-43-45)31(47)38-16-37-29)13-50-54(48,49)42-20-12-23(52-22(20)14-51-55(5,6)33(2,3)4)44-17-39-25-27(35-15-36-28(25)44)40-30(46)19-10-8-7-9-11-19/h7-11,15-18,20-24,32,42H,12-14H2,1-6H3,(H,37,38,47)(H,35,36,40,46)/t18-,20+,21-,22-,23-,24-,32-/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate?

[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate has a molecular weight of 799.92 g/mol, XLogP of 3.01, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-4-fluoro-3-methyl-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]sulfamate is sourced from PubChem (CID 159359644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).