[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate

C84H115N23O47P7S5-7 — CID 153425676

IUPAC[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESCOCCOC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OCCOC)[C@H]2OP(=O)([S-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(C)[C@H]2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2OP([O-])(=S)OC[C@H]2O[C@@H](c3[nH]c(=O)nc(N)c3C)C[C@H]2OP([O-])(=S)OC)[C@@H](COP(=O)([O-])O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C84H122N23O47P7S5/c1-36-22-103(81(113)96-65(36)85)75-62(132-17-13-127-8)58(49(145-75)29-135-155(117,118)151-59-51(147-76(63(59)133-18-14-128-9)104-23-37(2)66(86)97-82(104)114)32-140-160(124,165)153-57-45(26-108)143-78(61(57)131-16-12-126-7)107-35-93-55-70(107)98-79(89)99-73(55)111)150-156(119,120)136-30-50-60(64(134-19-15-129-10)77(146-50)105-25-39(4)72(110)101-84(105)116)154-161(125,166)139-31-48-56(41(6)74(144-48)102-24-38(3)71(109)100-83(102)115)152-159(123,164)138-28-47-43(21-52(142-47)106-34-92-54-68(88)90-33-91-69(54)106)149-158(122,163)137-27-46-42(148-157(121,162)130-11)20-44(141-46)53-40(5)67(87)95-80(112)94-53/h22-25,33-35,41-52,56-64,74-78,108H,12-21,26-32H2,1-11H3,(H,117,118)(H,119,120)(H,121,162)(H,122,163)(H,123,164)(H,124,165)(H,125,166)(H2,85,96,113)(H2,86,97,114)(H2,88,90,91)(H,100,109,115)(H,101,110,116)(H3,87,94,95,112)(H3,89,98,99,111)/p-7/t41?,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57+,58+,59+,60+,61?,62?,63?,64?,74-,75-,76-,77-,78-,157?,158?,159?,160?,161?/m1/s1
InChIKeyIXBRGTYLVAGBOD-DXPGLKHRSA-G
MW2576.11 g/mol
LogP-5.46
Rot. Bonds57

About [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate

[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate (PubChem CID 153425676) has the molecular formula C84H115N23O47P7S5-7 and a molecular weight of 2576.11 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
PubChem CID153425676
Molecular FormulaC84H115N23O47P7S5-7
Molecular Weight2576.11 g/mol
Exact Mass2574.41
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESCOCCOC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OCCOC)[C@H]2OP(=O)([S-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(C)[C@H]2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2OP([O-])(=S)OC[C@H]2O[C@@H](c3[nH]c(=O)nc(N)c3C)C[C@H]2OP([O-])(=S)OC)[C@@H](COP(=O)([O-])O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C84H122N23O47P7S5/c1-36-22-103(81(113)96-65(36)85)75-62(132-17-13-127-8)58(49(145-75)29-135-155(117,118)151-59-51(147-76(63(59)133-18-14-128-9)104-23-37(2)66(86)97-82(104)114)32-140-160(124,165)153-57-45(26-108)143-78(61(57)131-16-12-126-7)107-35-93-55-70(107)98-79(89)99-73(55)111)150-156(119,120)136-30-50-60(64(134-19-15-129-10)77(146-50)105-25-39(4)72(110)101-84(105)116)154-161(125,166)139-31-48-56(41(6)74(144-48)102-24-38(3)71(109)100-83(102)115)152-159(123,164)138-28-47-43(21-52(142-47)106-34-92-54-68(88)90-33-91-69(54)106)149-158(122,163)137-27-46-42(148-157(121,162)130-11)20-44(141-46)53-40(5)67(87)95-80(112)94-53/h22-25,33-35,41-52,56-64,74-78,108H,12-21,26-32H2,1-11H3,(H,117,118)(H,119,120)(H,121,162)(H,122,163)(H,123,164)(H,124,165)(H,125,166)(H2,85,96,113)(H2,86,97,114)(H2,88,90,91)(H,100,109,115)(H,101,110,116)(H3,87,94,95,112)(H3,89,98,99,111)/p-7/t41?,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57+,58+,59+,60+,61?,62?,63?,64?,74-,75-,76-,77-,78-,157?,158?,159?,160?,161?/m1/s1
InChIKeyIXBRGTYLVAGBOD-DXPGLKHRSA-G
XLogP-5.46
TPSA939.99 Ų
H-Bond Donors10
H-Bond Acceptors71
Rotatable Bonds57
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002576.11
LogP ≤ 5-5.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1071

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate (CID 153425676) is [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate is COCCOC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OCCOC)[C@H]2OP(=O)([S-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(C)[C@H]2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2OP([O-])(=S)OC[C@H]2O[C@@H](c3[nH]c(=O)nc(N)c3C)C[C@H]2OP([O-])(=S)OC)[C@@H](COP(=O)([O-])O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The InChIKey is IXBRGTYLVAGBOD-DXPGLKHRSA-G. The full InChI is InChI=1S/C84H122N23O47P7S5/c1-36-22-103(81(113)96-65(36)85)75-62(132-17-13-127-8)58(49(145-75)29-135-155(117,118)151-59-51(147-76(63(59)133-18-14-128-9)104-23-37(2)66(86)97-82(104)114)32-140-160(124,165)153-57-45(26-108)143-78(61(57)131-16-12-126-7)107-35-93-55-70(107)98-79(89)99-73(55)111)150-156(119,120)136-30-50-60(64(134-19-15-129-10)77(146-50)105-25-39(4)72(110)101-84(105)116)154-161(125,166)139-31-48-56(41(6)74(144-48)102-24-38(3)71(109)100-83(102)115)152-159(123,164)138-28-47-43(21-52(142-47)106-34-92-54-68(88)90-33-91-69(54)106)149-158(122,163)137-27-46-42(148-157(121,162)130-11)20-44(141-46)53-40(5)67(87)95-80(112)94-53/h22-25,33-35,41-52,56-64,74-78,108H,12-21,26-32H2,1-11H3,(H,117,118)(H,119,120)(H,121,162)(H,122,163)(H,123,164)(H,124,165)(H,125,166)(H2,85,96,113)(H2,86,97,114)(H2,88,90,91)(H,100,109,115)(H,101,110,116)(H3,87,94,95,112)(H3,89,98,99,111)/p-7/t41?,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57+,58+,59+,60+,61?,62?,63?,64?,74-,75-,76-,77-,78-,157?,158?,159?,160?,161?/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 2576.11 g/mol, XLogP of -5.46, 57 rotatable bonds, 10 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxo-1H-pyrimidin-6-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 153425676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).