[(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C32H43FN15O23P4- — CID 171447625

About [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 171447625) has the molecular formula C32H43FN15O23P4- and a molecular weight of 1148.67 g/mol. Its IUPAC name is [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 171447625
• Molecular Formula: C32H43FN15O23P4-
• Molecular Weight: 1148.67 g/mol
• Exact Mass: 1148.16
• IUPAC Name: [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: COC[C@@H](O[C@@H](COP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](F)C1O)n1cnc2c(N)ncnc21
• InChI: InChI=1S/C32H44FN15O23P4/c1-45-11-48(26-19(45)28(53)44-32(36)42-26)29-16(33)20(49)13(68-29)5-66-74(58,59)71-75(60,61)70-73(56,57)64-4-12(67-15(7-62-2)46-9-39-17-23(34)37-8-38-24(17)46)3-63-72(54,55)65-6-14-21(50)22(51)30(69-14)47-10-40-18-25(47)41-31(35)43-27(18)52/h8-16,20-22,29-30,49-51H,3-7H2,1-2H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/p-1/t12-,13+,14+,15+,16-,20?,21-,22?,29+,30+/m0/s1
• InChIKey: UQNYQFJIQIFAML-MWZBKCLTSA-M
• XLogP: -4.75
• TPSA: 547.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.67
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 171447625) is [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is COC[C@@H](O[C@@H](COP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](F)C1O)n1cnc2c(N)ncnc21.

What is the InChIKey of [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is UQNYQFJIQIFAML-MWZBKCLTSA-M. The full InChI is InChI=1S/C32H44FN15O23P4/c1-45-11-48(26-19(45)28(53)44-32(36)42-26)29-16(33)20(49)13(68-29)5-66-74(58,59)71-75(60,61)70-73(56,57)64-4-12(67-15(7-62-2)46-9-39-17-23(34)37-8-38-24(17)46)3-63-72(54,55)65-6-14-21(50)22(51)30(69-14)47-10-40-18-25(47)41-31(35)43-27(18)52/h8-16,20-22,29-30,49-51H,3-7H2,1-2H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/p-1/t12-,13+,14+,15+,16-,20?,21-,22?,29+,30+/m0/s1.

What are the key properties of [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 1148.67 g/mol, XLogP of -4.75, 23 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propyl] [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 171447625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).