[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C30H36FN12O24P4-3 — CID 177096581

IUPAC[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)C3OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](O)C3O)[C@H](O)C2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C30H39FN12O24P4/c1-40-9-43(24-16(40)25(49)39-29(33)38-24)28-20(48)18(46)11(63-28)5-60-69(53,54)66-71(57,58)67-70(55,56)61-6-12-21(14(31)26(64-12)42-8-36-15-22(32)34-7-35-23(15)42)65-68(51,52)59-4-10-17(45)19(47)27(62-10)41-3-2-13(44)37-30(41)50/h2-3,7-12,14,17-21,26-28,45-48H,4-6H2,1H3,(H9-,32,33,34,35,37,38,39,44,49,50,51,52,53,54,55,56,57,58)/p-3/t10-,11-,12-,14+,17?,18+,19+,20?,21?,26-,27-,28-/m1/s1
InChIKeyPTYCWSJYGXMMKZ-ZLIDNKETSA-K
MW1091.57 g/mol
LogP-7.08
Rot. Bonds18

About [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 177096581) has the molecular formula C30H36FN12O24P4-3 and a molecular weight of 1091.57 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID177096581
Molecular FormulaC30H36FN12O24P4-3
Molecular Weight1091.57 g/mol
Exact Mass1091.09
IUPAC Name[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)C3OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](O)C3O)[C@H](O)C2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C30H39FN12O24P4/c1-40-9-43(24-16(40)25(49)39-29(33)38-24)28-20(48)18(46)11(63-28)5-60-69(53,54)66-71(57,58)67-70(55,56)61-6-12-21(14(31)26(64-12)42-8-36-15-22(32)34-7-35-23(15)42)65-68(51,52)59-4-10-17(45)19(47)27(62-10)41-3-2-13(44)37-30(41)50/h2-3,7-12,14,17-21,26-28,45-48H,4-6H2,1H3,(H9-,32,33,34,35,37,38,39,44,49,50,51,52,53,54,55,56,57,58)/p-3/t10-,11-,12-,14+,17?,18+,19+,20?,21?,26-,27-,28-/m1/s1
InChIKeyPTYCWSJYGXMMKZ-ZLIDNKETSA-K
XLogP-7.08
TPSA529.57 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.57
LogP ≤ 5-7.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diazanium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 162679257
[[(2S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 177096628
[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 177096537
[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 177096500
[(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(propan-2-yloxymethyl)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]methyl phosphate
CID 170318894
[(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-propoxyethyl)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]methyl phosphate
CID 170198252
[(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-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]methyl phosphate
CID 169308720
[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methyl [[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethoxy]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 170195122
[(3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[[ethyl(propanoyl)amino]methyl]-4-hydroxyoxolan-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]methyl phosphate
CID 170198779
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 169300075
[2-[[[[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphinothioyl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 169300028
[[(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

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)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 177096581) is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-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)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate is Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)C3OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](O)C3O)[C@H](O)C2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is PTYCWSJYGXMMKZ-ZLIDNKETSA-K. The full InChI is InChI=1S/C30H39FN12O24P4/c1-40-9-43(24-16(40)25(49)39-29(33)38-24)28-20(48)18(46)11(63-28)5-60-69(53,54)66-71(57,58)67-70(55,56)61-6-12-21(14(31)26(64-12)42-8-36-15-22(32)34-7-35-23(15)42)65-68(51,52)59-4-10-17(45)19(47)27(62-10)41-3-2-13(44)37-30(41)50/h2-3,7-12,14,17-21,26-28,45-48H,4-6H2,1H3,(H9-,32,33,34,35,37,38,39,44,49,50,51,52,53,54,55,56,57,58)/p-3/t10-,11-,12-,14+,17?,18+,19+,20?,21?,26-,27-,28-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1091.57 g/mol, XLogP of -7.08, 18 rotatable bonds, 8 hydrogen bond donors, and 33 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)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 177096581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).