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

C35H51N12O24P4+ — CID 170326537

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

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 170326537) has the molecular formula C35H51N12O24P4+ and a molecular weight of 1147.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• PubChem CID: 170326537
• Molecular Formula: C35H51N12O24P4+
• Molecular Weight: 1147.75 g/mol
• Exact Mass: 1147.21
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CCOC)[C@@H](P(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1OC
• InChI: InChI=1S/C35H50N12O24P4/c1-37-27-20-28(39-12-38-27)46(13-40-20)33-25(63-4)26(72(54,55)64-10-17-23(50)24(51)32(68-17)45-7-5-19(48)41-35(45)53)18(69-33)11-66-74(58,59)71-75(60,61)70-73(56,57)65-9-16-15(6-8-62-3)22(49)31(67-16)47-14-44(2)21-29(47)42-34(36)43-30(21)52/h5,7,12-18,22-26,31-33,49-51H,6,8-11H2,1-4H3,(H8-,36,37,38,39,41,42,43,48,52,53,54,55,56,57,58,59,60,61)/p+1/t15-,16-,17-,18-,22-,23-,24-,25-,26-,31-,32-,33-/m1/s1
• InChIKey: MWBABAWMYLLYCG-JAIUXKENSA-O
• XLogP: -3.06
• TPSA: 493.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.75
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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

The IUPAC name of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 170326537) is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

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

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CCOC)[C@@H](P(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1OC.

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

The InChIKey is MWBABAWMYLLYCG-JAIUXKENSA-O. The full InChI is InChI=1S/C35H50N12O24P4/c1-37-27-20-28(39-12-38-27)46(13-40-20)33-25(63-4)26(72(54,55)64-10-17-23(50)24(51)32(68-17)45-7-5-19(48)41-35(45)53)18(69-33)11-66-74(58,59)71-75(60,61)70-73(56,57)65-9-16-15(6-8-62-3)22(49)31(67-16)47-14-44(2)21-29(47)42-34(36)43-30(21)52/h5,7,12-18,22-26,31-33,49-51H,6,8-11H2,1-4H3,(H8-,36,37,38,39,41,42,43,48,52,53,54,55,56,57,58,59,60,61)/p+1/t15-,16-,17-,18-,22-,23-,24-,25-,26-,31-,32-,33-/m1/s1.

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

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 1147.75 g/mol, XLogP of -3.06, 22 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 170326537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).