[(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate

C89H95N24O42P3 — CID 159541406

About [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate

[(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate (PubChem CID 159541406) has the molecular formula C89H95N24O42P3 and a molecular weight of 2265.79 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate
• PubChem CID: 159541406
• Molecular Formula: C89H95N24O42P3
• Molecular Weight: 2265.79 g/mol
• Exact Mass: 2264.52
• IUPAC Name: [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate
• SMILES: CC(=O)OC1[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]2C(OC(C)=O)[C@H](n3cnc4c(=O)[nH]c(C)nc43)O[C@@H]2CO)O[C@H]1n1cnc(N)nc1=O.Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc(N)nc4=O)C(OC(=O)c4ccccc4)[C@H]3O)C2OC(=O)c2ccccc2)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3C(OC(=O)c4ccccc4)[C@H](n4cnc(N)nc4=O)O[C@@H]3CO)[C@H](O)C2OC(=O)c2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/2C33H33N8O14P.C23H29N8O14P/c1-16-37-26-21(27(44)38-16)35-14-40(26)29-25(54-31(46)18-10-6-3-7-11-18)23(19(12-42)51-29)55-56(48,49)50-13-20-22(43)24(53-30(45)17-8-4-2-5-9-17)28(52-20)41-15-36-32(34)39-33(41)47;1-16-37-26-21(27(44)38-16)35-14-40(26)28-24(53-30(45)17-8-4-2-5-9-17)22(43)20(52-28)13-50-56(48,49)55-23-19(12-42)51-29(41-15-36-32(34)39-33(41)47)25(23)54-31(46)18-10-6-3-7-11-18;1-8-27-18-13(19(36)28-8)25-6-30(18)21-17(42-10(3)34)15(11(4-32)43-21)45-46(38,39)40-5-12-14(35)16(41-9(2)33)20(44-12)31-7-26-22(24)29-23(31)37/h2*2-11,14-15,19-20,22-25,28-29,42-43H,12-13H2,1H3,(H,48,49)(H2,34,39,47)(H,37,38,44);6-7,11-12,14-17,20-21,32,35H,4-5H2,1-3H3,(H,38,39)(H2,24,29,37)(H,27,28,36)/t2*19-,20-,22+,23+,24?,25?,28-,29-;11-,12-,14+,15+,16?,17?,20-,21-/m111/s1
• InChIKey: MEGKHNKNZXAFLJ-BSEWSHDRSA-N
• XLogP: -3.30
• TPSA: 913.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 60
• Rotatable Bonds: 34
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2265.79
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate?

The IUPAC name of [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate (CID 159541406) is [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate is CC(=O)OC1[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]2C(OC(C)=O)[C@H](n3cnc4c(=O)[nH]c(C)nc43)O[C@@H]2CO)O[C@H]1n1cnc(N)nc1=O.Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc(N)nc4=O)C(OC(=O)c4ccccc4)[C@H]3O)C2OC(=O)c2ccccc2)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3C(OC(=O)c4ccccc4)[C@H](n4cnc(N)nc4=O)O[C@@H]3CO)[C@H](O)C2OC(=O)c2ccccc2)c(=O)[nH]1.

What is the InChIKey of [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate?

The InChIKey is MEGKHNKNZXAFLJ-BSEWSHDRSA-N. The full InChI is InChI=1S/2C33H33N8O14P.C23H29N8O14P/c1-16-37-26-21(27(44)38-16)35-14-40(26)29-25(54-31(46)18-10-6-3-7-11-18)23(19(12-42)51-29)55-56(48,49)50-13-20-22(43)24(53-30(45)17-8-4-2-5-9-17)28(52-20)41-15-36-32(34)39-33(41)47;1-16-37-26-21(27(44)38-16)35-14-40(26)28-24(53-30(45)17-8-4-2-5-9-17)22(43)20(52-28)13-50-56(48,49)55-23-19(12-42)51-29(41-15-36-32(34)39-33(41)47)25(23)54-31(46)18-10-6-3-7-11-18;1-8-27-18-13(19(36)28-8)25-6-30(18)21-17(42-10(3)34)15(11(4-32)43-21)45-46(38,39)40-5-12-14(35)16(41-9(2)33)20(44-12)31-7-26-22(24)29-23(31)37/h2*2-11,14-15,19-20,22-25,28-29,42-43H,12-13H2,1H3,(H,48,49)(H2,34,39,47)(H,37,38,44);6-7,11-12,14-17,20-21,32,35H,4-5H2,1-3H3,(H,38,39)(H2,24,29,37)(H,27,28,36)/t2*19-,20-,22+,23+,24?,25?,28-,29-;11-,12-,14+,15+,16?,17?,20-,21-/m111/s1.

What are the key properties of [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate?

[(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate has a molecular weight of 2265.79 g/mol, XLogP of -3.30, 34 rotatable bonds, 15 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-[[[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxyoxolan-3-yl] acetate;[(2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-5-[[[(2R,3S,5R)-4-benzoyloxy-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 159541406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).