[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C29H37N11O16P3-3 — CID 145297365

IUPAC[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCO[C@H]1C(n2cnc3c(=O)[nH]c(N)nc32)OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(Cc3ccccc3)C[C@H](N3CN(C)c4c3nc(N)[nH]c4=O)O2)[C@H]1O
InChIInChI=1S/C29H40N11O16P3/c1-37-14-40(24-20(37)26(43)36-29(31)34-24)18-10-38(8-15-6-4-3-5-7-15)9-16(53-18)11-51-57(44,45)55-59(48,49)56-58(46,47)52-12-17-21(41)22(50-2)27(54-17)39-13-32-19-23(39)33-28(30)35-25(19)42/h3-7,13,16-18,21-22,27,41H,8-12,14H2,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H3,30,33,35,42)(H3,31,34,36,43)/p-3/t16-,17?,18+,21+,22+,27?/m0/s1
InChIKeyWZDZJEFOAIVGNK-DSRVWNHPSA-K
MW888.60 g/mol
LogP-2.75
Rot. Bonds15

About [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 145297365) has the molecular formula C29H37N11O16P3-3 and a molecular weight of 888.60 g/mol. Its IUPAC name is [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID145297365
Molecular FormulaC29H37N11O16P3-3
Molecular Weight888.60 g/mol
Exact Mass888.16
IUPAC Name[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESCO[C@H]1C(n2cnc3c(=O)[nH]c(N)nc32)OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(Cc3ccccc3)C[C@H](N3CN(C)c4c3nc(N)[nH]c4=O)O2)[C@H]1O
InChIInChI=1S/C29H40N11O16P3/c1-37-14-40(24-20(37)26(43)36-29(31)34-24)18-10-38(8-15-6-4-3-5-7-15)9-16(53-18)11-51-57(44,45)55-59(48,49)56-58(46,47)52-12-17-21(41)22(50-2)27(54-17)39-13-32-19-23(39)33-28(30)35-25(19)42/h3-7,13,16-18,21-22,27,41H,8-12,14H2,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H3,30,33,35,42)(H3,31,34,36,43)/p-3/t16-,17?,18+,21+,22+,27?/m0/s1
InChIKeyWZDZJEFOAIVGNK-DSRVWNHPSA-K
XLogP-2.75
TPSA376.31 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.60
LogP ≤ 5-2.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate with MolForge

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Related Compounds

[[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 137179285
tetralithium;[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 138454083
tetrasodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 172874405
[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-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 136784199
[1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid
CID 137192326
[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-methylphosphinate
CID 135673378
[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 135873450
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 139335752
[[(2R,3S,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-methylphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;hydrate
CID 160818948
tetralithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate
CID 170914838
trisodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 137199536
trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate
CID 135445723

Frequently Asked Questions

What is the IUPAC name of [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 145297365) is [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is CO[C@H]1C(n2cnc3c(=O)[nH]c(N)nc32)OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2CN(Cc3ccccc3)C[C@H](N3CN(C)c4c3nc(N)[nH]c4=O)O2)[C@H]1O.
What is the InChIKey of [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is WZDZJEFOAIVGNK-DSRVWNHPSA-K. The full InChI is InChI=1S/C29H40N11O16P3/c1-37-14-40(24-20(37)26(43)36-29(31)34-24)18-10-38(8-15-6-4-3-5-7-15)9-16(53-18)11-51-57(44,45)55-59(48,49)56-58(46,47)52-12-17-21(41)22(50-2)27(54-17)39-13-32-19-23(39)33-28(30)35-25(19)42/h3-7,13,16-18,21-22,27,41H,8-12,14H2,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H3,30,33,35,42)(H3,31,34,36,43)/p-3/t16-,17?,18+,21+,22+,27?/m0/s1.
What are the key properties of [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
[[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 888.60 g/mol, XLogP of -2.75, 15 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-4-benzylmorpholin-2-yl]methoxy-oxidophosphoryl] [[(3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 145297365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).