sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide

C161H183F7N46NaO19P — CID 157461078

IUPACsodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide
SMILESC.C.C.C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1N.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](N)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](N=[N+]=[N-])[C@@H]1F.C[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.[2H]CC.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.[Na+].[OH-]
InChIInChI=1S/C46H50FN8O5P.C19H20FN5O2.2C18H17FN8O2.2C18H19FN6O2.C18H18FN5O3.C2H6.4CH4.Na.H2O/c1-31(2)55(32(3)4)61(58-27-26-48-5)59-28-38-40(53-46(34-18-12-8-13-19-34,35-20-14-9-15-21-35)36-22-24-37(57-6)25-23-36)39(47)45(60-38)54-30-51-41-42(49-29-50-43(41)54)52-44(56)33-16-10-7-11-17-33;1-3-13-11(2)14(20)19(27-13)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-7-5-4-6-8-12;1-2-11-13(25-26-20)12(19)18(29-11)27-9-23-14-15(21-8-22-16(14)27)24-17(28)10-6-4-3-5-7-10;1-2-11-12(19)13(25-26-20)18(29-11)27-9-23-14-15(21-8-22-16(14)27)24-17(28)10-6-4-3-5-7-10;1-2-11-13(20)12(19)18(27-11)25-9-23-14-15(21-8-22-16(14)25)24-17(26)10-6-4-3-5-7-10;1-2-11-12(19)13(20)18(27-11)25-9-23-14-15(21-8-22-16(14)25)24-17(26)10-6-4-3-5-7-10;1-10-12(7-25)27-18(13(10)19)24-9-22-14-15(20-8-21-16(14)24)23-17(26)11-5-3-2-4-6-11;1-2;;;;;;/h7-25,29-32,38-40,45,53H,26-28H2,1-4,6H3,(H,49,50,52,56);4-11,13-14,19H,3H2,1-2H3,(H,21,22,24,26);2*3-9,11-13,18H,2H2,1H3,(H,21,22,24,28);2*3-9,11-13,18H,2,20H2,1H3,(H,21,22,24,26);2-6,8-10,12-13,18,25H,7H2,1H3,(H,20,21,23,26);1-2H3;4*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/t38-,39-,40-,45-,61?;11-,13-,14-,19-;4*11-,12-,13-,18-;10-,12-,13-,18-;;;;;;;/m1111111......./s1/i;;;;;;;1D;;;;;;
InChIKeyBTXSXMINPQNXFF-HUZXZEEVSA-M
MW3254.49 g/mol
LogP25.18
Rot. Bonds44

About sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide

sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide (PubChem CID 157461078) has the molecular formula C161H183F7N46NaO19P and a molecular weight of 3254.49 g/mol. Its IUPAC name is sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide.

Molecular Properties

Compound Namesodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide
PubChem CID157461078
Molecular FormulaC161H183F7N46NaO19P
Molecular Weight3254.49 g/mol
Exact Mass3252.44
IUPAC Namesodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide
SMILESC.C.C.C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1N.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](N)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](N=[N+]=[N-])[C@@H]1F.C[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.[2H]CC.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.[Na+].[OH-]
InChIInChI=1S/C46H50FN8O5P.C19H20FN5O2.2C18H17FN8O2.2C18H19FN6O2.C18H18FN5O3.C2H6.4CH4.Na.H2O/c1-31(2)55(32(3)4)61(58-27-26-48-5)59-28-38-40(53-46(34-18-12-8-13-19-34,35-20-14-9-15-21-35)36-22-24-37(57-6)25-23-36)39(47)45(60-38)54-30-51-41-42(49-29-50-43(41)54)52-44(56)33-16-10-7-11-17-33;1-3-13-11(2)14(20)19(27-13)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-7-5-4-6-8-12;1-2-11-13(25-26-20)12(19)18(29-11)27-9-23-14-15(21-8-22-16(14)27)24-17(28)10-6-4-3-5-7-10;1-2-11-12(19)13(25-26-20)18(29-11)27-9-23-14-15(21-8-22-16(14)27)24-17(28)10-6-4-3-5-7-10;1-2-11-13(20)12(19)18(27-11)25-9-23-14-15(21-8-22-16(14)25)24-17(26)10-6-4-3-5-7-10;1-2-11-12(19)13(20)18(27-11)25-9-23-14-15(21-8-22-16(14)25)24-17(26)10-6-4-3-5-7-10;1-10-12(7-25)27-18(13(10)19)24-9-22-14-15(20-8-21-16(14)24)23-17(26)11-5-3-2-4-6-11;1-2;;;;;;/h7-25,29-32,38-40,45,53H,26-28H2,1-4,6H3,(H,49,50,52,56);4-11,13-14,19H,3H2,1-2H3,(H,21,22,24,26);2*3-9,11-13,18H,2H2,1H3,(H,21,22,24,28);2*3-9,11-13,18H,2,20H2,1H3,(H,21,22,24,26);2-6,8-10,12-13,18,25H,7H2,1H3,(H,20,21,23,26);1-2H3;4*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/t38-,39-,40-,45-,61?;11-,13-,14-,19-;4*11-,12-,13-,18-;10-,12-,13-,18-;;;;;;;/m1111111......./s1/i;;;;;;;1D;;;;;;
InChIKeyBTXSXMINPQNXFF-HUZXZEEVSA-M
XLogP25.18
TPSA820.62 Ų
H-Bond Donors11
H-Bond Acceptors53
Rotatable Bonds44
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003254.49
LogP ≤ 525.18
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1053

Analyze sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide?
The IUPAC name of sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide (CID 157461078) is sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide.
What is the SMILES notation for sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide?
The canonical SMILES for sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide is C.C.C.C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1N.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](N)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](N=[N+]=[N-])[C@@H]1F.C[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.[2H]CC.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.[Na+].[OH-].
What is the InChIKey of sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide?
The InChIKey is BTXSXMINPQNXFF-HUZXZEEVSA-M. The full InChI is InChI=1S/C46H50FN8O5P.C19H20FN5O2.2C18H17FN8O2.2C18H19FN6O2.C18H18FN5O3.C2H6.4CH4.Na.H2O/c1-31(2)55(32(3)4)61(58-27-26-48-5)59-28-38-40(53-46(34-18-12-8-13-19-34,35-20-14-9-15-21-35)36-22-24-37(57-6)25-23-36)39(47)45(60-38)54-30-51-41-42(49-29-50-43(41)54)52-44(56)33-16-10-7-11-17-33;1-3-13-11(2)14(20)19(27-13)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-7-5-4-6-8-12;1-2-11-13(25-26-20)12(19)18(29-11)27-9-23-14-15(21-8-22-16(14)27)24-17(28)10-6-4-3-5-7-10;1-2-11-12(19)13(25-26-20)18(29-11)27-9-23-14-15(21-8-22-16(14)27)24-17(28)10-6-4-3-5-7-10;1-2-11-13(20)12(19)18(27-11)25-9-23-14-15(21-8-22-16(14)25)24-17(26)10-6-4-3-5-7-10;1-2-11-12(19)13(20)18(27-11)25-9-23-14-15(21-8-22-16(14)25)24-17(26)10-6-4-3-5-7-10;1-10-12(7-25)27-18(13(10)19)24-9-22-14-15(20-8-21-16(14)24)23-17(26)11-5-3-2-4-6-11;1-2;;;;;;/h7-25,29-32,38-40,45,53H,26-28H2,1-4,6H3,(H,49,50,52,56);4-11,13-14,19H,3H2,1-2H3,(H,21,22,24,26);2*3-9,11-13,18H,2H2,1H3,(H,21,22,24,28);2*3-9,11-13,18H,2,20H2,1H3,(H,21,22,24,26);2-6,8-10,12-13,18,25H,7H2,1H3,(H,20,21,23,26);1-2H3;4*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/t38-,39-,40-,45-,61?;11-,13-,14-,19-;4*11-,12-,13-,18-;10-,12-,13-,18-;;;;;;;/m1111111......./s1/i;;;;;;;1D;;;;;;.
What are the key properties of sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide?
sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide has a molecular weight of 3254.49 g/mol, XLogP of 25.18, 44 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[9-[(2R,3S,4S,5R)-3-amino-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-amino-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-3-azido-5-ethyl-4-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;deuterioethane;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide is sourced from PubChem (CID 157461078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).