(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one

C317H289F4N45O41 — CID 158440347

IUPAC(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(CO[C@@H]2C(=O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c1ccccc1
InChIInChI=1S/C56H48FN5O4.2C56H49N5O5.C56H47N5O5.C38H34FN5O6.C18H21N5O5.C17H16FN5O4.C10H12FN5O3.C10H13N5O4/c1-63-47-34-32-40(33-35-47)36-64-51-49(57)48(37-65-56(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46)66-54(51)62-39-60-50-52(58-38-59-53(50)62)61-55(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43;3*1-63-47-34-32-40(33-35-47)36-64-51-50(62)48(37-65-56(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46)66-54(51)61-39-59-49-52(57-38-58-53(49)61)60-55(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43;1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-21-30-31(39)33(45)37(50-30)44-23-42-32-34(40-22-41-35(32)44)43-36(46)24-9-5-3-6-10-24;1-26-11-4-2-10(3-5-11)7-27-15-14(25)12(6-24)28-18(15)23-9-22-13-16(19)20-8-21-17(13)23;18-11-10(6-24)27-17(13(11)25)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9;11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-35,38-39,48-49,51,54H,36-37H2,1H3,(H,58,59,61);2*2-35,38-39,48,50-51,54,62H,36-37H2,1H3,(H,57,58,60);2-35,38-39,48,51,54H,36-37H2,1H3,(H,57,58,60);3-20,22-23,30-31,33,37,45H,21H2,1-2H3,(H,40,41,43,46);2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21);1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26);2-5,7,10,17-18H,1H2,(H2,12,13,14);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t48-,49-,51-,54-;48-,50+,51-,54-;48-,50-,51-,54-;48-,51-,54-;30-,31-,33-,37-;12-,14-,15-,18-;10-,11-,13-,17-;4-,5-,7-,10-;4-,6-,7-,10-/m111111111/s1
InChIKeyHCSWEARFXQNLHX-YZDLQGFLSA-N
MW5461.07 g/mol
LogP45.19
Rot. Bonds89

About (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one (PubChem CID 158440347) has the molecular formula C317H289F4N45O41 and a molecular weight of 5461.07 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one
PubChem CID158440347
Molecular FormulaC317H289F4N45O41
Molecular Weight5461.07 g/mol
Exact Mass5457.18
IUPAC Name(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(CO[C@@H]2C(=O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c1ccccc1
InChIInChI=1S/C56H48FN5O4.2C56H49N5O5.C56H47N5O5.C38H34FN5O6.C18H21N5O5.C17H16FN5O4.C10H12FN5O3.C10H13N5O4/c1-63-47-34-32-40(33-35-47)36-64-51-49(57)48(37-65-56(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46)66-54(51)62-39-60-50-52(58-38-59-53(50)62)61-55(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43;3*1-63-47-34-32-40(33-35-47)36-64-51-50(62)48(37-65-56(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46)66-54(51)61-39-59-49-52(57-38-58-53(49)61)60-55(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43;1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-21-30-31(39)33(45)37(50-30)44-23-42-32-34(40-22-41-35(32)44)43-36(46)24-9-5-3-6-10-24;1-26-11-4-2-10(3-5-11)7-27-15-14(25)12(6-24)28-18(15)23-9-22-13-16(19)20-8-21-17(13)23;18-11-10(6-24)27-17(13(11)25)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9;11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-35,38-39,48-49,51,54H,36-37H2,1H3,(H,58,59,61);2*2-35,38-39,48,50-51,54,62H,36-37H2,1H3,(H,57,58,60);2-35,38-39,48,51,54H,36-37H2,1H3,(H,57,58,60);3-20,22-23,30-31,33,37,45H,21H2,1-2H3,(H,40,41,43,46);2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21);1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26);2-5,7,10,17-18H,1H2,(H2,12,13,14);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t48-,49-,51-,54-;48-,50+,51-,54-;48-,50-,51-,54-;48-,51-,54-;30-,31-,33-,37-;12-,14-,15-,18-;10-,11-,13-,17-;4-,5-,7-,10-;4-,6-,7-,10-/m111111111/s1
InChIKeyHCSWEARFXQNLHX-YZDLQGFLSA-N
XLogP45.19
TPSA1076.59 Ų
H-Bond Donors21
H-Bond Acceptors84
Rotatable Bonds89
Heavy Atoms407
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005461.07
LogP ≤ 545.19
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1084

Analyze (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one?
The IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one (CID 158440347) is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one.
What is the SMILES notation for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one?
The canonical SMILES for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(CO[C@@H]2C(=O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c1ccccc1.
What is the InChIKey of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one?
The InChIKey is HCSWEARFXQNLHX-YZDLQGFLSA-N. The full InChI is InChI=1S/C56H48FN5O4.2C56H49N5O5.C56H47N5O5.C38H34FN5O6.C18H21N5O5.C17H16FN5O4.C10H12FN5O3.C10H13N5O4/c1-63-47-34-32-40(33-35-47)36-64-51-49(57)48(37-65-56(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46)66-54(51)62-39-60-50-52(58-38-59-53(50)62)61-55(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43;3*1-63-47-34-32-40(33-35-47)36-64-51-50(62)48(37-65-56(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46)66-54(51)61-39-59-49-52(57-38-58-53(49)61)60-55(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43;1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-21-30-31(39)33(45)37(50-30)44-23-42-32-34(40-22-41-35(32)44)43-36(46)24-9-5-3-6-10-24;1-26-11-4-2-10(3-5-11)7-27-15-14(25)12(6-24)28-18(15)23-9-22-13-16(19)20-8-21-17(13)23;18-11-10(6-24)27-17(13(11)25)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9;11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-35,38-39,48-49,51,54H,36-37H2,1H3,(H,58,59,61);2*2-35,38-39,48,50-51,54,62H,36-37H2,1H3,(H,57,58,60);2-35,38-39,48,51,54H,36-37H2,1H3,(H,57,58,60);3-20,22-23,30-31,33,37,45H,21H2,1-2H3,(H,40,41,43,46);2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21);1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26);2-5,7,10,17-18H,1H2,(H2,12,13,14);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t48-,49-,51-,54-;48-,50+,51-,54-;48-,50-,51-,54-;48-,51-,54-;30-,31-,33-,37-;12-,14-,15-,18-;10-,11-,13-,17-;4-,5-,7-,10-;4-,6-,7-,10-/m111111111/s1.
What are the key properties of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one?
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one has a molecular weight of 5461.07 g/mol, XLogP of 45.19, 89 rotatable bonds, 21 hydrogen bond donors, and 84 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;9-[(2R,3S,4R,5R)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]-N-tritylpurin-6-amine;(2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-ol;(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-one is sourced from PubChem (CID 158440347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).