[(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate

C80H97F5N24O53P8 — CID 170689403

IUPAC[(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
SMILESCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OC)C2OP(=O)(O)O)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](C)O[C@@H](n4cnc5c(N)cccc54)[C@H]3OC)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2F)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C80H97F5N24O53P8/c1-29-52(60(137-2)73(147-29)107-26-92-49-30(86)6-5-7-31(49)107)156-164(123,124)140-18-32-54(45(82)68(149-32)103-14-9-40(110)96-77(103)116)160-169(133,134)146-24-38-59(62(139-4)72(153-38)106-17-12-43(113)99-80(106)119)162-170(135,136)144-22-36-57(48(85)71(152-36)108-27-93-50-63(88)90-25-91-64(50)108)161-167(129,130)143-21-34-55(46(83)69(150-34)104-15-10-41(111)97-78(104)117)158-166(127,128)141-19-33-53(44(81)67(148-33)102-13-8-39(87)95-76(102)115)157-165(125,126)142-20-35-56(47(84)70(151-35)105-16-11-42(112)98-79(105)118)159-168(131,132)145-23-37-58(155-163(120,121)122)61(138-3)74(154-37)109-28-94-51-65(109)100-75(89)101-66(51)114/h5-17,25-29,32-38,44-48,52-62,67-74H,18-24,86H2,1-4H3,(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,87,95,115)(H2,88,90,91)(H,96,110,116)(H,97,111,117)(H,98,112,118)(H,99,113,119)(H2,120,121,122)(H3,89,100,101,114)/t29-,32-,33-,34-,35-,36-,37-,38-,44+,45+,46+,47+,48+,52?,53?,54?,55?,56?,57?,58?,59?,60+,61+,62+,67-,68-,69-,70-,71-,72-,73-,74-/m1/s1
InChIKeyVRDMHNQSJCFUAI-DTJYLHHXSA-N
MW2585.55 g/mol
LogP-3.28
Rot. Bonds48

About [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate

[(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170689403) has the molecular formula C80H97F5N24O53P8 and a molecular weight of 2585.55 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
PubChem CID170689403
Molecular FormulaC80H97F5N24O53P8
Molecular Weight2585.55 g/mol
Exact Mass2584.35
IUPAC Name[(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
SMILESCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OC)C2OP(=O)(O)O)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](C)O[C@@H](n4cnc5c(N)cccc54)[C@H]3OC)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2F)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C80H97F5N24O53P8/c1-29-52(60(137-2)73(147-29)107-26-92-49-30(86)6-5-7-31(49)107)156-164(123,124)140-18-32-54(45(82)68(149-32)103-14-9-40(110)96-77(103)116)160-169(133,134)146-24-38-59(62(139-4)72(153-38)106-17-12-43(113)99-80(106)119)162-170(135,136)144-22-36-57(48(85)71(152-36)108-27-93-50-63(88)90-25-91-64(50)108)161-167(129,130)143-21-34-55(46(83)69(150-34)104-15-10-41(111)97-78(104)117)158-166(127,128)141-19-33-53(44(81)67(148-33)102-13-8-39(87)95-76(102)115)157-165(125,126)142-20-35-56(47(84)70(151-35)105-16-11-42(112)98-79(105)118)159-168(131,132)145-23-37-58(155-163(120,121)122)61(138-3)74(154-37)109-28-94-51-65(109)100-75(89)101-66(51)114/h5-17,25-29,32-38,44-48,52-62,67-74H,18-24,86H2,1-4H3,(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,87,95,115)(H2,88,90,91)(H,96,110,116)(H,97,111,117)(H,98,112,118)(H,99,113,119)(H2,120,121,122)(H3,89,100,101,114)/t29-,32-,33-,34-,35-,36-,37-,38-,44+,45+,46+,47+,48+,52?,53?,54?,55?,56?,57?,58?,59?,60+,61+,62+,67-,68-,69-,70-,71-,72-,73-,74-/m1/s1
InChIKeyVRDMHNQSJCFUAI-DTJYLHHXSA-N
XLogP-3.28
TPSA1042.01 Ų
H-Bond Donors18
H-Bond Acceptors63
Rotatable Bonds48
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002585.55
LogP ≤ 5-3.28
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-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-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate (CID 170689403) is [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate is CO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OC)C2OP(=O)(O)O)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](C)O[C@@H](n4cnc5c(N)cccc54)[C@H]3OC)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2F)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is VRDMHNQSJCFUAI-DTJYLHHXSA-N. The full InChI is InChI=1S/C80H97F5N24O53P8/c1-29-52(60(137-2)73(147-29)107-26-92-49-30(86)6-5-7-31(49)107)156-164(123,124)140-18-32-54(45(82)68(149-32)103-14-9-40(110)96-77(103)116)160-169(133,134)146-24-38-59(62(139-4)72(153-38)106-17-12-43(113)99-80(106)119)162-170(135,136)144-22-36-57(48(85)71(152-36)108-27-93-50-63(88)90-25-91-64(50)108)161-167(129,130)143-21-34-55(46(83)69(150-34)104-15-10-41(111)97-78(104)117)158-166(127,128)141-19-33-53(44(81)67(148-33)102-13-8-39(87)95-76(102)115)157-165(125,126)142-20-35-56(47(84)70(151-35)105-16-11-42(112)98-79(105)118)159-168(131,132)145-23-37-58(155-163(120,121)122)61(138-3)74(154-37)109-28-94-51-65(109)100-75(89)101-66(51)114/h5-17,25-29,32-38,44-48,52-62,67-74H,18-24,86H2,1-4H3,(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,87,95,115)(H2,88,90,91)(H,96,110,116)(H,97,111,117)(H,98,112,118)(H,99,113,119)(H2,120,121,122)(H3,89,100,101,114)/t29-,32-,33-,34-,35-,36-,37-,38-,44+,45+,46+,47+,48+,52?,53?,54?,55?,56?,57?,58?,59?,60+,61+,62+,67-,68-,69-,70-,71-,72-,73-,74-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
[(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2585.55 g/mol, XLogP of -3.28, 48 rotatable bonds, 18 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-aminobenzimidazol-1-yl)-4-methoxy-2-methyloxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170689403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).