[(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid

C36H51N12O24P4+ — CID 170328032

About [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid

[(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid (PubChem CID 170328032) has the molecular formula C36H51N12O24P4+ and a molecular weight of 1159.76 g/mol. Its IUPAC name is [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid.

Molecular Properties

• Compound Name: [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid
• PubChem CID: 170328032
• Molecular Formula: C36H51N12O24P4+
• Molecular Weight: 1159.76 g/mol
• Exact Mass: 1159.21
• IUPAC Name: [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid
• SMILES: C=CCn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@@H]3P(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](CCOC)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C36H50N12O24P4/c1-4-7-45-15-48(30-22(45)31(53)44-35(38)43-30)32-23(50)16(6-9-63-2)17(68-32)10-66-74(57,58)71-76(61,62)72-75(59,60)67-12-19-27(26(64-3)34(70-19)47-14-41-21-28(37)39-13-40-29(21)47)73(55,56)65-11-18-24(51)25(52)33(69-18)46-8-5-20(49)42-36(46)54/h4-5,8,13-19,23-27,32-34,50-52H,1,6-7,9-12H2,2-3H3,(H9-,37,38,39,40,42,43,44,49,53,54,55,56,57,58,59,60,61,62)/p+1/t16-,17-,18-,19?,23-,24-,25-,26-,27-,32-,33-,34-/m1/s1
• InChIKey: XOBYVUIQCCMZIB-SPFQVPBJSA-O
• XLogP: -2.87
• TPSA: 507.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.76
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid?

The IUPAC name of [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid (CID 170328032) is [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid.

What is the SMILES notation for [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid?

The canonical SMILES for [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid is C=CCn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@@H]3P(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](CCOC)[C@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid?

The InChIKey is XOBYVUIQCCMZIB-SPFQVPBJSA-O. The full InChI is InChI=1S/C36H50N12O24P4/c1-4-7-45-15-48(30-22(45)31(53)44-35(38)43-30)32-23(50)16(6-9-63-2)17(68-32)10-66-74(57,58)71-76(61,62)72-75(59,60)67-12-19-27(26(64-3)34(70-19)47-14-41-21-28(37)39-13-40-29(21)47)73(55,56)65-11-18-24(51)25(52)33(69-18)46-8-5-20(49)42-36(46)54/h4-5,8,13-19,23-27,32-34,50-52H,1,6-7,9-12H2,2-3H3,(H9-,37,38,39,40,42,43,44,49,53,54,55,56,57,58,59,60,61,62)/p+1/t16-,17-,18-,19?,23-,24-,25-,26-,27-,32-,33-,34-/m1/s1.

What are the key properties of [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid?

[(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid has a molecular weight of 1159.76 g/mol, XLogP of -2.87, 23 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)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]phosphinic acid is sourced from PubChem (CID 170328032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).