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

C35H55N5O8P2 — CID 16734991

About [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-(methylamino)-2-phenylpurin-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-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate (PubChem CID 16734991) has the molecular formula C35H55N5O8P2 and a molecular weight of 735.80 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-(methylamino)-2-phenylpurin-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-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
• PubChem CID: 16734991
• Molecular Formula: C35H55N5O8P2
• Molecular Weight: 735.80 g/mol
• Exact Mass: 735.35
• IUPAC Name: [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
• SMILES: CNc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(OC(C)(C)C)OC(C)(C)C)[C@]2(COP(=O)(OC(C)(C)C)OC(C)(C)C)C[C@H]12
• InChI: InChI=1S/C35H55N5O8P2/c1-31(2,3)45-49(41,46-32(4,5)6)43-21-35-20-24(35)25(19-26(35)44-50(42,47-33(7,8)9)48-34(10,11)12)40-22-37-27-29(36-13)38-28(39-30(27)40)23-17-15-14-16-18-23/h14-18,22,24-26H,19-21H2,1-13H3,(H,36,38,39)/t24-,25-,26+,35+/m1/s1
• InChIKey: OBLLAMCPKUVDLJ-BUACAMDTSA-N
• XLogP: 9.36
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.80
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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-(methylamino)-2-phenylpurin-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-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate (CID 16734991) is [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-(methylamino)-2-phenylpurin-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-(methylamino)-2-phenylpurin-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-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate is CNc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(OC(C)(C)C)OC(C)(C)C)[C@]2(COP(=O)(OC(C)(C)C)OC(C)(C)C)C[C@H]12.

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

The InChIKey is OBLLAMCPKUVDLJ-BUACAMDTSA-N. The full InChI is InChI=1S/C35H55N5O8P2/c1-31(2,3)45-49(41,46-32(4,5)6)43-21-35-20-24(35)25(19-26(35)44-50(42,47-33(7,8)9)48-34(10,11)12)40-22-37-27-29(36-13)38-28(39-30(27)40)23-17-15-14-16-18-23/h14-18,22,24-26H,19-21H2,1-13H3,(H,36,38,39)/t24-,25-,26+,35+/m1/s1.

What are the key properties of [(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-(methylamino)-2-phenylpurin-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-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate has a molecular weight of 735.80 g/mol, XLogP of 9.36, 12 rotatable bonds, 1 hydrogen bond donors, and 13 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-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate is sourced from PubChem (CID 16734991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).