[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate

C35H45N12O25P4-3 — CID 177096690

About [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 177096690) has the molecular formula C35H45N12O25P4-3 and a molecular weight of 1157.70 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 177096690
• Molecular Formula: C35H45N12O25P4-3
• Molecular Weight: 1157.70 g/mol
• Exact Mass: 1157.16
• IUPAC Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: CO[C@@H]1C(O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@]12COC([C@H](n3cnc4c(N)ncnc43)O1)[C@H]2OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1OC(C)C
• InChI: InChI=1S/C35H48N12O25P4/c1-14(2)66-23-16(68-30(21(23)50)45-6-5-17(48)41-34(45)52)8-63-73(53,54)70-25-24-32(46-12-40-18-26(36)38-11-39-27(18)46)69-35(25,9-62-24)10-65-75(57,58)72-76(59,60)71-74(55,56)64-7-15-22(61-4)20(49)31(67-15)47-13-44(3)19-28(47)42-33(37)43-29(19)51/h5-6,11-16,20-25,30-32,49-50H,7-10H2,1-4H3,(H9-,36,37,38,39,41,42,43,48,51,52,53,54,55,56,57,58,59,60)/p-3/t15-,16-,20?,21?,22+,23+,24?,25-,30-,31-,32-,35-/m1/s1
• InChIKey: RJMNFFUGYWGGRS-WAIRNFNYSA-K
• XLogP: -5.56
• TPSA: 516.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.70
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate (CID 177096690) is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate is CO[C@@H]1C(O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@]12COC([C@H](n3cnc4c(N)ncnc43)O1)[C@H]2OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1OC(C)C.

What is the InChIKey of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is RJMNFFUGYWGGRS-WAIRNFNYSA-K. The full InChI is InChI=1S/C35H48N12O25P4/c1-14(2)66-23-16(68-30(21(23)50)45-6-5-17(48)41-34(45)52)8-63-73(53,54)70-25-24-32(46-12-40-18-26(36)38-11-39-27(18)46)69-35(25,9-62-24)10-65-75(57,58)72-76(59,60)71-74(55,56)64-7-15-22(61-4)20(49)31(67-15)47-13-44(3)19-28(47)42-33(37)43-29(19)51/h5-6,11-16,20-25,30-32,49-50H,7-10H2,1-4H3,(H9-,36,37,38,39,41,42,43,48,51,52,53,54,55,56,57,58,59,60)/p-3/t15-,16-,20?,21?,22+,23+,24?,25-,30-,31-,32-,35-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate?

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1157.70 g/mol, XLogP of -5.56, 21 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(1R,3R,7R)-3-(6-aminopurin-9-yl)-7-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 177096690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).