[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide

C161H154F5N27O32P4S+2 — CID 159264295

IUPAC[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)O)[C@H]1F)c1ccccc1.[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C59H52F2N10O13P2S.C47H51FN7O7P.C38H34FN5O6.C17H15FN5O6P/c1-62-28-30-79-86(87,80-32-45-49(83-85(74)75)46(60)57(82-45)70-29-27-43-51(63-33-65-53(43)70)68-55(72)36-13-7-4-8-14-36)84-50-44(81-58(47(50)61)71-35-67-48-52(64-34-66-54(48)71)69-56(73)37-15-9-5-10-16-37)31-78-59(38-17-11-6-12-18-38,39-19-23-41(76-2)24-20-39)40-21-25-42(77-3)26-22-40;1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(50-29-51-44(41)54)53-45(56)33-14-9-7-10-15-33)28-59-47(34-16-11-8-12-17-34,35-18-22-37(57-5)23-19-35)36-20-24-38(58-6)25-21-36;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)49-21-30-33(45)31(39)37(50-30)44-23-42-32-34(40-22-41-35(32)44)43-36(46)24-9-5-3-6-10-24;18-11-13(29-30(26)27)10(6-24)28-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9/h4-27,29,33-35,44-47,49-50,57-58H,28,30-32H2,2-3H3,(H2-,63,64,65,66,68,69,72,73,74,75);7-12,14-25,29-32,39-40,42,46H,13,27-28H2,1-6H3,(H,50,51,53,56);3-20,22-23,30-31,33,37,45H,21H2,1-2H3,(H,40,41,43,46);1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27)/p+2/t44-,45-,46-,47-,49-,50-,57-,58-,86?;39-,40-,42-,46-,63?;30-,31-,33-,37-;10-,11-,13-,17-/m1111/s1
InChIKeyQQYQGSFIPGLSDA-VHDMDITJSA-P
MW3230.11 g/mol
LogP25.91
Rot. Bonds60

About [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide

[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 159264295) has the molecular formula C161H154F5N27O32P4S+2 and a molecular weight of 3230.11 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID159264295
Molecular FormulaC161H154F5N27O32P4S+2
Molecular Weight3230.11 g/mol
Exact Mass3227.98
IUPAC Name[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)O)[C@H]1F)c1ccccc1.[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C59H52F2N10O13P2S.C47H51FN7O7P.C38H34FN5O6.C17H15FN5O6P/c1-62-28-30-79-86(87,80-32-45-49(83-85(74)75)46(60)57(82-45)70-29-27-43-51(63-33-65-53(43)70)68-55(72)36-13-7-4-8-14-36)84-50-44(81-58(47(50)61)71-35-67-48-52(64-34-66-54(48)71)69-56(73)37-15-9-5-10-16-37)31-78-59(38-17-11-6-12-18-38,39-19-23-41(76-2)24-20-39)40-21-25-42(77-3)26-22-40;1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(50-29-51-44(41)54)53-45(56)33-14-9-7-10-15-33)28-59-47(34-16-11-8-12-17-34,35-18-22-37(57-5)23-19-35)36-20-24-38(58-6)25-21-36;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)49-21-30-33(45)31(39)37(50-30)44-23-42-32-34(40-22-41-35(32)44)43-36(46)24-9-5-3-6-10-24;18-11-13(29-30(26)27)10(6-24)28-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9/h4-27,29,33-35,44-47,49-50,57-58H,28,30-32H2,2-3H3,(H2-,63,64,65,66,68,69,72,73,74,75);7-12,14-25,29-32,39-40,42,46H,13,27-28H2,1-6H3,(H,50,51,53,56);3-20,22-23,30-31,33,37,45H,21H2,1-2H3,(H,40,41,43,46);1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27)/p+2/t44-,45-,46-,47-,49-,50-,57-,58-,86?;39-,40-,42-,46-,63?;30-,31-,33-,37-;10-,11-,13-,17-/m1111/s1
InChIKeyQQYQGSFIPGLSDA-VHDMDITJSA-P
XLogP25.91
TPSA690.89 Ų
H-Bond Donors9
H-Bond Acceptors52
Rotatable Bonds60
Heavy Atoms230
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003230.11
LogP ≤ 525.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 159264295) is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)O)[C@H]1F)c1ccccc1.[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is QQYQGSFIPGLSDA-VHDMDITJSA-P. The full InChI is InChI=1S/C59H52F2N10O13P2S.C47H51FN7O7P.C38H34FN5O6.C17H15FN5O6P/c1-62-28-30-79-86(87,80-32-45-49(83-85(74)75)46(60)57(82-45)70-29-27-43-51(63-33-65-53(43)70)68-55(72)36-13-7-4-8-14-36)84-50-44(81-58(47(50)61)71-35-67-48-52(64-34-66-54(48)71)69-56(73)37-15-9-5-10-16-37)31-78-59(38-17-11-6-12-18-38,39-19-23-41(76-2)24-20-39)40-21-25-42(77-3)26-22-40;1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(50-29-51-44(41)54)53-45(56)33-14-9-7-10-15-33)28-59-47(34-16-11-8-12-17-34,35-18-22-37(57-5)23-19-35)36-20-24-38(58-6)25-21-36;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)49-21-30-33(45)31(39)37(50-30)44-23-42-32-34(40-22-41-35(32)44)43-36(46)24-9-5-3-6-10-24;18-11-13(29-30(26)27)10(6-24)28-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9/h4-27,29,33-35,44-47,49-50,57-58H,28,30-32H2,2-3H3,(H2-,63,64,65,66,68,69,72,73,74,75);7-12,14-25,29-32,39-40,42,46H,13,27-28H2,1-6H3,(H,50,51,53,56);3-20,22-23,30-31,33,37,45H,21H2,1-2H3,(H,40,41,43,46);1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27)/p+2/t44-,45-,46-,47-,49-,50-,57-,58-,86?;39-,40-,42-,46-,63?;30-,31-,33-,37-;10-,11-,13-,17-/m1111/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 3230.11 g/mol, XLogP of 25.91, 60 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 159264295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).