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

C29H50FN5O8P2 — CID 11285370

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

[(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate (PubChem CID 11285370) has the molecular formula C29H50FN5O8P2 and a molecular weight of 677.69 g/mol. Its IUPAC name is [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
• PubChem CID: 11285370
• Molecular Formula: C29H50FN5O8P2
• Molecular Weight: 677.69 g/mol
• Exact Mass: 677.31
• IUPAC Name: [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
• SMILES: CNc1nc(F)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/C29H50FN5O8P2/c1-25(2,3)40-44(36,41-26(4,5)6)38-16-29-15-18(29)19(35-17-32-21-22(31-13)33-24(30)34-23(21)35)14-20(29)39-45(37,42-27(7,8)9)43-28(10,11)12/h17-20H,14-16H2,1-13H3,(H,31,33,34)/t18-,19+,20+,29-/m1/s1
• InChIKey: HARHCSKHOUETDG-SRKDIHCLSA-N
• XLogP: 7.84
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.69
LogP ≤ 5	7.84
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 [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate?

The IUPAC name of [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate (CID 11285370) is [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate.

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

The canonical SMILES for [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate is CNc1nc(F)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 [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate?

The InChIKey is HARHCSKHOUETDG-SRKDIHCLSA-N. The full InChI is InChI=1S/C29H50FN5O8P2/c1-25(2,3)40-44(36,41-26(4,5)6)38-16-29-15-18(29)19(35-17-32-21-22(31-13)33-24(30)34-23(21)35)14-20(29)39-45(37,42-27(7,8)9)43-28(10,11)12/h17-20H,14-16H2,1-13H3,(H,31,33,34)/t18-,19+,20+,29-/m1/s1.

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

[(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate has a molecular weight of 677.69 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate is sourced from PubChem (CID 11285370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).