[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C29H36N10O19P3+ — CID 174296209

IUPAC[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESCOc1ccc(C2OC3C(O2)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)C2O)O[C@H]3[n+]2cn(C)c3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C29H35N10O19P3/c1-37-10-39(22-16(37)24(43)36-29(31)34-22)26-20-19(55-27(56-20)11-3-5-12(50-2)6-4-11)14(54-26)8-52-60(46,47)58-61(48,49)57-59(44,45)51-7-13-17(40)18(41)25(53-13)38-9-32-15-21(38)33-28(30)35-23(15)42/h3-6,9-10,13-14,17-20,25-27,40-41H,7-8H2,1-2H3,(H8-,30,31,33,34,35,36,42,43,44,45,46,47,48,49)/p+1/t13-,14-,17?,18?,19?,20?,25-,26-,27?/m1/s1
InChIKeyDKWBUWLJDZPCRS-WWRMCQHESA-O
MW921.58 g/mol
LogP-1.78
Rot. Bonds14

About [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 174296209) has the molecular formula C29H36N10O19P3+ and a molecular weight of 921.58 g/mol. Its IUPAC name is [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID174296209
Molecular FormulaC29H36N10O19P3+
Molecular Weight921.58 g/mol
Exact Mass921.14
IUPAC Name[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESCOc1ccc(C2OC3C(O2)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)C2O)O[C@H]3[n+]2cn(C)c3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C29H35N10O19P3/c1-37-10-39(22-16(37)24(43)36-29(31)34-22)26-20-19(55-27(56-20)11-3-5-12(50-2)6-4-11)14(54-26)8-52-60(46,47)58-61(48,49)57-59(44,45)51-7-13-17(40)18(41)25(53-13)38-9-32-15-21(38)33-28(30)35-23(15)42/h3-6,9-10,13-14,17-20,25-27,40-41H,7-8H2,1-2H3,(H8-,30,31,33,34,35,36,42,43,44,45,46,47,48,49)/p+1/t13-,14-,17?,18?,19?,20?,25-,26-,27?/m1/s1
InChIKeyDKWBUWLJDZPCRS-WWRMCQHESA-O
XLogP-1.78
TPSA405.60 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.58
LogP ≤ 5-1.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 174296139
[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849825
[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 137169083
[[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]phosphinic acid
CID 137230785
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphinate
CID 136961898
[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinate
CID 137169104
[(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 135600367
4-[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
CID 137230783
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 164886590
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 153423535
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 176583508
[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 177096750

Frequently Asked Questions

What is the IUPAC name of [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 174296209) is [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is COc1ccc(C2OC3C(O2)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)C2O)O[C@H]3[n+]2cn(C)c3c(=O)[nH]c(N)nc32)cc1.
What is the InChIKey of [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is DKWBUWLJDZPCRS-WWRMCQHESA-O. The full InChI is InChI=1S/C29H35N10O19P3/c1-37-10-39(22-16(37)24(43)36-29(31)34-22)26-20-19(55-27(56-20)11-3-5-12(50-2)6-4-11)14(54-26)8-52-60(46,47)58-61(48,49)57-59(44,45)51-7-13-17(40)18(41)25(53-13)38-9-32-15-21(38)33-28(30)35-23(15)42/h3-6,9-10,13-14,17-20,25-27,40-41H,7-8H2,1-2H3,(H8-,30,31,33,34,35,36,42,43,44,45,46,47,48,49)/p+1/t13-,14-,17?,18?,19?,20?,25-,26-,27?/m1/s1.
What are the key properties of [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 921.58 g/mol, XLogP of -1.78, 14 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 174296209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).