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

C82H94F4N32O50P8S2-8 — CID 168757029

IUPAC[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate
SMILESCO[C@H]1C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](F)C2OP(=O)([O-])OC)[C@@H](COP(=O)([O-])OC2[C@@H](COP(=O)([O-])OC3[C@@H](COP(=O)([O-])OC4[C@@H](COP(=O)([O-])OC5[C@@H](COP(=O)([S-])OC6[C@@H](COP([O-])(=S)OC7[C@@H](CO)O[C@@H](n8ccc(=O)[nH]c8=O)[C@H]7OC)O[C@@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H]6F)O[C@@H](n6cnc7c(N)ncnc76)[C@H]5OC)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4F)O[C@@H](n4cnc5c(N)ncnc54)[C@H]3OC)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2F)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C82H102F4N32O50P8S2/c1-141-56-52(28(12-119)153-74(56)112-10-7-37(120)105-81(112)125)168-176(140,178)151-18-32-51(42(86)73(157-32)118-27-103-47-67(118)108-79(92)110-69(47)123)167-175(139,177)152-19-35-55(59(144-4)77(160-35)116-25-101-45-62(90)95-22-98-65(45)116)166-174(137,138)148-15-31-50(41(85)72(156-31)117-26-102-46-66(117)107-78(91)109-68(46)122)163-171(131,132)150-17-34-54(58(143-3)76(159-34)115-24-100-44-61(89)94-21-97-64(44)115)165-173(135,136)147-14-30-49(40(84)71(155-30)114-23-99-43-60(88)93-20-96-63(43)114)162-170(129,130)149-16-33-53(57(142-2)75(158-33)113-11-8-38(121)106-82(113)126)164-172(133,134)146-13-29-48(161-169(127,128)145-5)39(83)70(154-29)111-9-6-36(87)104-80(111)124/h6-11,20-35,39-42,48-59,70-77,119H,12-19H2,1-5H3,(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,177)(H,140,178)(H2,87,104,124)(H2,88,93,96)(H2,89,94,97)(H2,90,95,98)(H,105,120,125)(H,106,121,126)(H3,91,107,109,122)(H3,92,108,110,123)/p-8/t28-,29-,30-,31-,32-,33-,34-,35-,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,59+,70-,71-,72-,73-,74-,75-,76-,77-,175?,176?/m1/s1
InChIKeyBBWGXDTWGBZKML-PESGPFHKSA-F
MW2715.75 g/mol
LogP-7.90
Rot. Bonds51

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

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate (PubChem CID 168757029) has the molecular formula C82H94F4N32O50P8S2-8 and a molecular weight of 2715.75 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate
PubChem CID168757029
Molecular FormulaC82H94F4N32O50P8S2-8
Molecular Weight2715.75 g/mol
Exact Mass2714.31
IUPAC Name[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate
SMILESCO[C@H]1C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](F)C2OP(=O)([O-])OC)[C@@H](COP(=O)([O-])OC2[C@@H](COP(=O)([O-])OC3[C@@H](COP(=O)([O-])OC4[C@@H](COP(=O)([O-])OC5[C@@H](COP(=O)([S-])OC6[C@@H](COP([O-])(=S)OC7[C@@H](CO)O[C@@H](n8ccc(=O)[nH]c8=O)[C@H]7OC)O[C@@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H]6F)O[C@@H](n6cnc7c(N)ncnc76)[C@H]5OC)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4F)O[C@@H](n4cnc5c(N)ncnc54)[C@H]3OC)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2F)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C82H102F4N32O50P8S2/c1-141-56-52(28(12-119)153-74(56)112-10-7-37(120)105-81(112)125)168-176(140,178)151-18-32-51(42(86)73(157-32)118-27-103-47-67(118)108-79(92)110-69(47)123)167-175(139,177)152-19-35-55(59(144-4)77(160-35)116-25-101-45-62(90)95-22-98-65(45)116)166-174(137,138)148-15-31-50(41(85)72(156-31)117-26-102-46-66(117)107-78(91)109-68(46)122)163-171(131,132)150-17-34-54(58(143-3)76(159-34)115-24-100-44-61(89)94-21-97-64(44)115)165-173(135,136)147-14-30-49(40(84)71(155-30)114-23-99-43-60(88)93-20-96-63(43)114)162-170(129,130)149-16-33-53(57(142-2)75(158-33)113-11-8-38(121)106-82(113)126)164-172(133,134)146-13-29-48(161-169(127,128)145-5)39(83)70(154-29)111-9-6-36(87)104-80(111)124/h6-11,20-35,39-42,48-59,70-77,119H,12-19H2,1-5H3,(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,177)(H,140,178)(H2,87,104,124)(H2,88,93,96)(H2,89,94,97)(H2,90,95,98)(H,105,120,125)(H,106,121,126)(H3,91,107,109,122)(H3,92,108,110,123)/p-8/t28-,29-,30-,31-,32-,33-,34-,35-,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,59+,70-,71-,72-,73-,74-,75-,76-,77-,175?,176?/m1/s1
InChIKeyBBWGXDTWGBZKML-PESGPFHKSA-F
XLogP-7.90
TPSA1118.25 Ų
H-Bond Donors11
H-Bond Acceptors80
Rotatable Bonds51
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002715.75
LogP ≤ 5-7.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1080

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate?
The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate (CID 168757029) is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate is CO[C@H]1C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](F)C2OP(=O)([O-])OC)[C@@H](COP(=O)([O-])OC2[C@@H](COP(=O)([O-])OC3[C@@H](COP(=O)([O-])OC4[C@@H](COP(=O)([O-])OC5[C@@H](COP(=O)([S-])OC6[C@@H](COP([O-])(=S)OC7[C@@H](CO)O[C@@H](n8ccc(=O)[nH]c8=O)[C@H]7OC)O[C@@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H]6F)O[C@@H](n6cnc7c(N)ncnc76)[C@H]5OC)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4F)O[C@@H](n4cnc5c(N)ncnc54)[C@H]3OC)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2F)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate?
The InChIKey is BBWGXDTWGBZKML-PESGPFHKSA-F. The full InChI is InChI=1S/C82H102F4N32O50P8S2/c1-141-56-52(28(12-119)153-74(56)112-10-7-37(120)105-81(112)125)168-176(140,178)151-18-32-51(42(86)73(157-32)118-27-103-47-67(118)108-79(92)110-69(47)123)167-175(139,177)152-19-35-55(59(144-4)77(160-35)116-25-101-45-62(90)95-22-98-65(45)116)166-174(137,138)148-15-31-50(41(85)72(156-31)117-26-102-46-66(117)107-78(91)109-68(46)122)163-171(131,132)150-17-34-54(58(143-3)76(159-34)115-24-100-44-61(89)94-21-97-64(44)115)165-173(135,136)147-14-30-49(40(84)71(155-30)114-23-99-43-60(88)93-20-96-63(43)114)162-170(129,130)149-16-33-53(57(142-2)75(158-33)113-11-8-38(121)106-82(113)126)164-172(133,134)146-13-29-48(161-169(127,128)145-5)39(83)70(154-29)111-9-6-36(87)104-80(111)124/h6-11,20-35,39-42,48-59,70-77,119H,12-19H2,1-5H3,(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,177)(H,140,178)(H2,87,104,124)(H2,88,93,96)(H2,89,94,97)(H2,90,95,98)(H,105,120,125)(H,106,121,126)(H3,91,107,109,122)(H3,92,108,110,123)/p-8/t28-,29-,30-,31-,32-,33-,34-,35-,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,59+,70-,71-,72-,73-,74-,75-,76-,77-,175?,176?/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate?
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate has a molecular weight of 2715.75 g/mol, XLogP of -7.90, 51 rotatable bonds, 11 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-[methoxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 168757029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).