[(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate

C33H55ClN4O8P2Si — CID 16734989

About [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate

[(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate (PubChem CID 16734989) has the molecular formula C33H55ClN4O8P2Si and a molecular weight of 761.31 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate.

Molecular Properties

• Compound Name: [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
• PubChem CID: 16734989
• Molecular Formula: C33H55ClN4O8P2Si
• Molecular Weight: 761.31 g/mol
• Exact Mass: 760.30
• IUPAC Name: [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
• SMILES: CC(C)(C)OP(=O)(OC[C@@]12C[C@@H]1[C@H](n1cnc3c(Cl)nc(C#C[Si](C)(C)C)nc31)C[C@@H]2OP(=O)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C33H55ClN4O8P2Si/c1-29(2,3)43-47(39,44-30(4,5)6)41-20-33-19-22(33)23(18-24(33)42-48(40,45-31(7,8)9)46-32(10,11)12)38-21-35-26-27(34)36-25(37-28(26)38)16-17-49(13,14)15/h21-24H,18-20H2,1-15H3/t22-,23-,24+,33+/m1/s1
• InChIKey: YVPVOOHHPBJORE-ZHGQOYCDSA-N
• XLogP: 9.54
• TPSA: 133.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.31
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate?

The IUPAC name of [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate (CID 16734989) is [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate.

What is the SMILES notation for [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate?

The canonical SMILES for [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OC[C@@]12C[C@@H]1[C@H](n1cnc3c(Cl)nc(C#C[Si](C)(C)C)nc31)C[C@@H]2OP(=O)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C.

What is the InChIKey of [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate?

The InChIKey is YVPVOOHHPBJORE-ZHGQOYCDSA-N. The full InChI is InChI=1S/C33H55ClN4O8P2Si/c1-29(2,3)43-47(39,44-30(4,5)6)41-20-33-19-22(33)23(18-24(33)42-48(40,45-31(7,8)9)46-32(10,11)12)38-21-35-26-27(34)36-25(37-28(26)38)16-17-49(13,14)15/h21-24H,18-20H2,1-15H3/t22-,23-,24+,33+/m1/s1.

What are the key properties of [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate?

[(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate has a molecular weight of 761.31 g/mol, XLogP of 9.54, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate is sourced from PubChem (CID 16734989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).