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

C33H49N10O23P4-3 — CID 177096577

IUPAC[[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCOC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](C)C(O)[C@H]2OC(C)C)[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(OC)[C@H]2OC)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C33H52N10O23P4/c1-14(2)60-22-16(61-15(3)21(22)44)8-57-67(46,47)64-24-18(63-31(26(24)56-7)42-12-38-19-27(34)36-11-37-28(19)42)10-59-69(50,51)66-70(52,53)65-68(48,49)58-9-17-23(54-5)25(55-6)32(62-17)43-13-41(4)20-29(43)39-33(35)40-30(20)45/h11-18,21-26,31-32,44H,8-10H2,1-7H3,(H8-,34,35,36,37,39,40,45,46,47,48,49,50,51,52,53)/p-3/t15-,16+,17+,18+,21?,22-,23-,24-,25?,26?,31+,32+/m0/s1
InChIKeyRYHSYJBZWZKKGW-GVNCKOORSA-K
MW1077.70 g/mol
LogP-3.32
Rot. Bonds22

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

[[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 177096577) has the molecular formula C33H49N10O23P4-3 and a molecular weight of 1077.70 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID177096577
Molecular FormulaC33H49N10O23P4-3
Molecular Weight1077.70 g/mol
Exact Mass1077.19
IUPAC Name[[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCOC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](C)C(O)[C@H]2OC(C)C)[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(OC)[C@H]2OC)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C33H52N10O23P4/c1-14(2)60-22-16(61-15(3)21(22)44)8-57-67(46,47)64-24-18(63-31(26(24)56-7)42-12-38-19-27(34)36-11-37-28(19)42)10-59-69(50,51)66-70(52,53)65-68(48,49)58-9-17-23(54-5)25(55-6)32(62-17)43-13-41(4)20-29(43)39-33(35)40-30(20)45/h11-18,21-26,31-32,44H,8-10H2,1-7H3,(H8-,34,35,36,37,39,40,45,46,47,48,49,50,51,52,53)/p-3/t15-,16+,17+,18+,21?,22-,23-,24-,25?,26?,31+,32+/m0/s1
InChIKeyRYHSYJBZWZKKGW-GVNCKOORSA-K
XLogP-3.32
TPSA450.94 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.70
LogP ≤ 5-3.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-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

[[(2R,3R,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,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 177096425
[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-4-hydroxy-5-(6-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 167585797
[[(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,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 177096484
[[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
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
[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
[(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-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate
CID 170296665
[(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-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 170296364

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 177096577) is [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is COC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](C)C(O)[C@H]2OC(C)C)[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(OC)[C@H]2OC)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is RYHSYJBZWZKKGW-GVNCKOORSA-K. The full InChI is InChI=1S/C33H52N10O23P4/c1-14(2)60-22-16(61-15(3)21(22)44)8-57-67(46,47)64-24-18(63-31(26(24)56-7)42-12-38-19-27(34)36-11-37-28(19)42)10-59-69(50,51)66-70(52,53)65-68(48,49)58-9-17-23(54-5)25(55-6)32(62-17)43-13-41(4)20-29(43)39-33(35)40-30(20)45/h11-18,21-26,31-32,44H,8-10H2,1-7H3,(H8-,34,35,36,37,39,40,45,46,47,48,49,50,51,52,53)/p-3/t15-,16+,17+,18+,21?,22-,23-,24-,25?,26?,31+,32+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
[[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1077.70 g/mol, XLogP of -3.32, 22 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 177096577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).