[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate

C86H123N28O49P7S4 — CID 166560499

IUPAC[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILESCOCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OCCOC)C2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(O)(=S)OC)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(O)(=S)OC4[C@@H](CO)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OCCOC)O[C@@H](n4cc(C)c(N)nc4=O)[C@H]3OCCOC)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C86H123N28O49P7S4/c1-37-22-109(84(120)99-65(37)87)76-61(140-16-11-134-5)56(159-166(127,128)146-30-47-59(64(143-19-14-137-8)80(156-47)114-36-98-54-71(114)103-83(92)106-75(54)119)163-169(131,173)148-27-44-41(21-50(151-44)111-33-96-52-69(111)101-81(90)104-73(52)117)158-168(130,172)147-26-43-40(157-167(129,171)138-9)20-49(150-43)108-24-39(3)72(116)107-86(108)122)45(153-76)28-144-164(123,124)160-57-46(155-78(63(57)142-18-13-136-7)112-34-95-51-67(89)93-32-94-68(51)112)29-145-165(125,126)161-58-48(154-77(62(58)141-17-12-135-6)110-23-38(2)66(88)100-85(110)121)31-149-170(132,174)162-55-42(25-115)152-79(60(55)139-15-10-133-4)113-35-97-53-70(113)102-82(91)105-74(53)118/h22-24,32-36,40-50,55-64,76-80,115H,10-21,25-31H2,1-9H3,(H,123,124)(H,125,126)(H,127,128)(H,129,171)(H,130,172)(H,131,173)(H,132,174)(H2,87,99,120)(H2,88,100,121)(H2,89,93,94)(H,107,116,122)(H3,90,101,104,117)(H3,91,102,105,118)(H3,92,103,106,119)/t40?,41?,42-,43-,44-,45-,46-,47-,48-,49-,50-,55?,56?,57?,58?,59?,60+,61+,62+,63+,64+,76-,77-,78-,79-,80-,167?,168?,169?,170?/m1/s1
InChIKeyBYAYDQUIXLYKTI-GWRWEANCSA-N
MW2678.16 g/mol
LogP-2.65
Rot. Bonds61

About [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate

[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 166560499) has the molecular formula C86H123N28O49P7S4 and a molecular weight of 2678.16 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID166560499
Molecular FormulaC86H123N28O49P7S4
Molecular Weight2678.16 g/mol
Exact Mass2676.50
IUPAC Name[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILESCOCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OCCOC)C2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(O)(=S)OC)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(O)(=S)OC4[C@@H](CO)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OCCOC)O[C@@H](n4cc(C)c(N)nc4=O)[C@H]3OCCOC)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C86H123N28O49P7S4/c1-37-22-109(84(120)99-65(37)87)76-61(140-16-11-134-5)56(159-166(127,128)146-30-47-59(64(143-19-14-137-8)80(156-47)114-36-98-54-71(114)103-83(92)106-75(54)119)163-169(131,173)148-27-44-41(21-50(151-44)111-33-96-52-69(111)101-81(90)104-73(52)117)158-168(130,172)147-26-43-40(157-167(129,171)138-9)20-49(150-43)108-24-39(3)72(116)107-86(108)122)45(153-76)28-144-164(123,124)160-57-46(155-78(63(57)142-18-13-136-7)112-34-95-51-67(89)93-32-94-68(51)112)29-145-165(125,126)161-58-48(154-77(62(58)141-17-12-135-6)110-23-38(2)66(88)100-85(110)121)31-149-170(132,174)162-55-42(25-115)152-79(60(55)139-15-10-133-4)113-35-97-53-70(113)102-82(91)105-74(53)118/h22-24,32-36,40-50,55-64,76-80,115H,10-21,25-31H2,1-9H3,(H,123,124)(H,125,126)(H,127,128)(H,129,171)(H,130,172)(H,131,173)(H,132,174)(H2,87,99,120)(H2,88,100,121)(H2,89,93,94)(H,107,116,122)(H3,90,101,104,117)(H3,91,102,105,118)(H3,92,103,106,119)/t40?,41?,42-,43-,44-,45-,46-,47-,48-,49-,50-,55?,56?,57?,58?,59?,60+,61+,62+,63+,64+,76-,77-,78-,79-,80-,167?,168?,169?,170?/m1/s1
InChIKeyBYAYDQUIXLYKTI-GWRWEANCSA-N
XLogP-2.65
TPSA1011.09 Ų
H-Bond Donors18
H-Bond Acceptors70
Rotatable Bonds61
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002678.16
LogP ≤ 5-2.65
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (CID 166560499) is [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is COCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OCCOC)C2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(O)(=S)OC)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(O)(=S)OC4[C@@H](CO)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OCCOC)O[C@@H](n4cc(C)c(N)nc4=O)[C@H]3OCCOC)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is BYAYDQUIXLYKTI-GWRWEANCSA-N. The full InChI is InChI=1S/C86H123N28O49P7S4/c1-37-22-109(84(120)99-65(37)87)76-61(140-16-11-134-5)56(159-166(127,128)146-30-47-59(64(143-19-14-137-8)80(156-47)114-36-98-54-71(114)103-83(92)106-75(54)119)163-169(131,173)148-27-44-41(21-50(151-44)111-33-96-52-69(111)101-81(90)104-73(52)117)158-168(130,172)147-26-43-40(157-167(129,171)138-9)20-49(150-43)108-24-39(3)72(116)107-86(108)122)45(153-76)28-144-164(123,124)160-57-46(155-78(63(57)142-18-13-136-7)112-34-95-51-67(89)93-32-94-68(51)112)29-145-165(125,126)161-58-48(154-77(62(58)141-17-12-135-6)110-23-38(2)66(88)100-85(110)121)31-149-170(132,174)162-55-42(25-115)152-79(60(55)139-15-10-133-4)113-35-97-53-70(113)102-82(91)105-74(53)118/h22-24,32-36,40-50,55-64,76-80,115H,10-21,25-31H2,1-9H3,(H,123,124)(H,125,126)(H,127,128)(H,129,171)(H,130,172)(H,131,173)(H,132,174)(H2,87,99,120)(H2,88,100,121)(H2,89,93,94)(H,107,116,122)(H3,90,101,104,117)(H3,91,102,105,118)(H3,92,103,106,119)/t40?,41?,42-,43-,44-,45-,46-,47-,48-,49-,50-,55?,56?,57?,58?,59?,60+,61+,62+,63+,64+,76-,77-,78-,79-,80-,167?,168?,169?,170?/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2678.16 g/mol, XLogP of -2.65, 61 rotatable bonds, 18 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 166560499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).