[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate

C28H36FN9O12P- — CID 177291521

About [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate

[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate (PubChem CID 177291521) has the molecular formula C28H36FN9O12P- and a molecular weight of 740.62 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate
• PubChem CID: 177291521
• Molecular Formula: C28H36FN9O12P-
• Molecular Weight: 740.62 g/mol
• Exact Mass: 740.22
• IUPAC Name: [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)([O-])OC(C)C)[C@@H](c2nc(C[C@H]3[C@@H](F)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COC(C)C)no2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C28H37FN9O12P/c1-11(2)45-9-14-13(17(29)25(46-14)38-10-31-18-22(38)34-27(30)35-23(18)40)8-15-32-24(48-36-15)20-19(50-51(42,43)49-12(3)4)21(44-5)26(47-20)37-7-6-16(39)33-28(37)41/h6-7,10-14,17,19-21,25-26H,8-9H2,1-5H3,(H,42,43)(H,33,39,41)(H3,30,34,35,40)/p-1/t13-,14-,17-,19-,20+,21-,25-,26-/m1/s1
• InChIKey: NAKGXXUVFGHGLL-ITZLJXOUSA-M
• XLogP: 0.02
• TPSA: 278.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.62
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate?

The IUPAC name of [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate (CID 177291521) is [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate.

What is the SMILES notation for [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate?

The canonical SMILES for [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate is CO[C@@H]1[C@H](OP(=O)([O-])OC(C)C)[C@@H](c2nc(C[C@H]3[C@@H](F)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COC(C)C)no2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate?

The InChIKey is NAKGXXUVFGHGLL-ITZLJXOUSA-M. The full InChI is InChI=1S/C28H37FN9O12P/c1-11(2)45-9-14-13(17(29)25(46-14)38-10-31-18-22(38)34-27(30)35-23(18)40)8-15-32-24(48-36-15)20-19(50-51(42,43)49-12(3)4)21(44-5)26(47-20)37-7-6-16(39)33-28(37)41/h6-7,10-14,17,19-21,25-26H,8-9H2,1-5H3,(H,42,43)(H,33,39,41)(H3,30,34,35,40)/p-1/t13-,14-,17-,19-,20+,21-,25-,26-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate?

[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate has a molecular weight of 740.62 g/mol, XLogP of 0.02, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] propan-2-yl phosphate is sourced from PubChem (CID 177291521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).