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

C86H123N28O48P7S4 — CID 167646579

IUPAC[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
SMILESCOCCOC1[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@H]2OP(O)(=S)OC)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C86H123N28O48P7S4/c1-38-22-109(84(119)101-66(38)87)77-61(138-15-10-132-4)56(43(25-115)151-77)161-169(131,173)148-31-49-59(63(140-17-12-134-6)80(155-49)113-36-98-53-69(90)94-33-96-71(53)113)160-164(124,125)144-29-47-58(64(141-18-13-135-7)81(154-47)114-37-100-55-73(114)104-83(92)106-76(55)118)159-163(122,123)143-28-46-57(62(139-16-11-133-5)79(153-46)112-35-97-52-68(89)93-32-95-70(52)112)158-165(126,127)145-30-48-60(65(142-19-14-136-8)78(152-48)110-23-39(2)67(88)102-85(110)120)162-168(130,172)147-27-45-42(20-50(149-45)108-24-40(3)74(116)107-86(108)121)157-167(129,171)146-26-44-41(156-166(128,170)137-9)21-51(150-44)111-34-99-54-72(111)103-82(91)105-75(54)117/h22-24,32-37,41-51,56-65,77-81,115H,10-21,25-31H2,1-9H3,(H,122,123)(H,124,125)(H,126,127)(H,128,170)(H,129,171)(H,130,172)(H,131,173)(H2,87,101,119)(H2,88,102,120)(H2,89,93,95)(H2,90,94,96)(H,107,116,121)(H3,91,103,105,117)(H3,92,104,106,118)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56+,57+,58+,59+,60+,61?,62?,63?,64?,65?,77-,78-,79-,80-,81-,166?,167?,168?,169?/m1/s1
InChIKeyDBVXALHOGTWGFS-WIFIGUAUSA-N
MW2662.16 g/mol
LogP-2.76
Rot. Bonds61

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

[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate (PubChem CID 167646579) has the molecular formula C86H123N28O48P7S4 and a molecular weight of 2662.16 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
PubChem CID167646579
Molecular FormulaC86H123N28O48P7S4
Molecular Weight2662.16 g/mol
Exact Mass2660.51
IUPAC Name[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
SMILESCOCCOC1[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@H]2OP(O)(=S)OC)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C86H123N28O48P7S4/c1-38-22-109(84(119)101-66(38)87)77-61(138-15-10-132-4)56(43(25-115)151-77)161-169(131,173)148-31-49-59(63(140-17-12-134-6)80(155-49)113-36-98-53-69(90)94-33-96-71(53)113)160-164(124,125)144-29-47-58(64(141-18-13-135-7)81(154-47)114-37-100-55-73(114)104-83(92)106-76(55)118)159-163(122,123)143-28-46-57(62(139-16-11-133-5)79(153-46)112-35-97-52-68(89)93-32-95-70(52)112)158-165(126,127)145-30-48-60(65(142-19-14-136-8)78(152-48)110-23-39(2)67(88)102-85(110)120)162-168(130,172)147-27-45-42(20-50(149-45)108-24-40(3)74(116)107-86(108)121)157-167(129,171)146-26-44-41(156-166(128,170)137-9)21-51(150-44)111-34-99-54-72(111)103-82(91)105-75(54)117/h22-24,32-37,41-51,56-65,77-81,115H,10-21,25-31H2,1-9H3,(H,122,123)(H,124,125)(H,126,127)(H,128,170)(H,129,171)(H,130,172)(H,131,173)(H2,87,101,119)(H2,88,102,120)(H2,89,93,95)(H2,90,94,96)(H,107,116,121)(H3,91,103,105,117)(H3,92,104,106,118)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56+,57+,58+,59+,60+,61?,62?,63?,64?,65?,77-,78-,79-,80-,81-,166?,167?,168?,169?/m1/s1
InChIKeyDBVXALHOGTWGFS-WIFIGUAUSA-N
XLogP-2.76
TPSA994.28 Ų
H-Bond Donors17
H-Bond Acceptors70
Rotatable Bonds61
Heavy Atoms173
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002662.16
LogP ≤ 5-2.76
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

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

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate (CID 167646579) is [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate is COCCOC1[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@H]2OP(O)(=S)OC)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?
The InChIKey is DBVXALHOGTWGFS-WIFIGUAUSA-N. The full InChI is InChI=1S/C86H123N28O48P7S4/c1-38-22-109(84(119)101-66(38)87)77-61(138-15-10-132-4)56(43(25-115)151-77)161-169(131,173)148-31-49-59(63(140-17-12-134-6)80(155-49)113-36-98-53-69(90)94-33-96-71(53)113)160-164(124,125)144-29-47-58(64(141-18-13-135-7)81(154-47)114-37-100-55-73(114)104-83(92)106-76(55)118)159-163(122,123)143-28-46-57(62(139-16-11-133-5)79(153-46)112-35-97-52-68(89)93-32-95-70(52)112)158-165(126,127)145-30-48-60(65(142-19-14-136-8)78(152-48)110-23-39(2)67(88)102-85(110)120)162-168(130,172)147-27-45-42(20-50(149-45)108-24-40(3)74(116)107-86(108)121)157-167(129,171)146-26-44-41(156-166(128,170)137-9)21-51(150-44)111-34-99-54-72(111)103-82(91)105-75(54)117/h22-24,32-37,41-51,56-65,77-81,115H,10-21,25-31H2,1-9H3,(H,122,123)(H,124,125)(H,126,127)(H,128,170)(H,129,171)(H,130,172)(H,131,173)(H2,87,101,119)(H2,88,102,120)(H2,89,93,95)(H2,90,94,96)(H,107,116,121)(H3,91,103,105,117)(H3,92,104,106,118)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56+,57+,58+,59+,60+,61?,62?,63?,64?,65?,77-,78-,79-,80-,81-,166?,167?,168?,169?/m1/s1.
What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate has a molecular weight of 2662.16 g/mol, XLogP of -2.76, 61 rotatable bonds, 17 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 167646579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).