[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate

C36H51N13O24P4 — CID 174145482

About [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate (PubChem CID 174145482) has the molecular formula C36H51N13O24P4 and a molecular weight of 1173.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
• PubChem CID: 174145482
• Molecular Formula: C36H51N13O24P4
• Molecular Weight: 1173.77 g/mol
• Exact Mass: 1173.21
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
• SMILES: CNC(=O)C[C@H](C)[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2P(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O
• InChI: InChI=1S/C36H51N13O24P4/c1-14(7-19(51)39-2)20-15(69-32(24(20)53)49-13-46(3)22-30(49)44-35(38)45-31(22)55)8-67-75(59,60)72-77(63,64)73-76(61,62)68-10-17-27(26(65-4)34(71-17)48-12-42-21-28(37)40-11-41-29(21)48)74(57,58)66-9-16-23(52)25(54)33(70-16)47-6-5-18(50)43-36(47)56/h5-6,11-17,20,23-27,32-34,52-54H,7-10H2,1-4H3,(H10-,37,38,39,40,41,43,44,45,50,51,55,56,57,58,59,60,61,62,63,64)/t14-,15+,16+,17+,20+,23+,24+,25+,26+,27+,32?,33+,34+/m0/s1
• InChIKey: SIJYDGGDQKLKGM-HMFCUWJPSA-N
• XLogP: -4.41
• TPSA: 529.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.77
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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 [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The IUPAC name of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate (CID 174145482) is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate.

What is the SMILES notation for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate is CNC(=O)C[C@H](C)[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2P(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The InChIKey is SIJYDGGDQKLKGM-HMFCUWJPSA-N. The full InChI is InChI=1S/C36H51N13O24P4/c1-14(7-19(51)39-2)20-15(69-32(24(20)53)49-13-46(3)22-30(49)44-35(38)45-31(22)55)8-67-75(59,60)72-77(63,64)73-76(61,62)68-10-17-27(26(65-4)34(71-17)48-12-42-21-28(37)40-11-41-29(21)48)74(57,58)66-9-16-23(52)25(54)33(70-16)47-6-5-18(50)43-36(47)56/h5-6,11-17,20,23-27,32-34,52-54H,7-10H2,1-4H3,(H10-,37,38,39,40,41,43,44,45,50,51,55,56,57,58,59,60,61,62,63,64)/t14-,15+,16+,17+,20+,23+,24+,25+,26+,27+,32?,33+,34+/m0/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate has a molecular weight of 1173.77 g/mol, XLogP of -4.41, 21 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[(2S)-4-(methylamino)-4-oxobutan-2-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate is sourced from PubChem (CID 174145482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).