9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

C199H205F6N33O22 — CID 160658966

IUPAC9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
SMILESCCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@@]1(CN=[N+]=[N-])O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3OC(CO)(CO)[C@@H](C)[C@H]3F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C34H36FN5O3.C33H33FN8O3.2C33H34FN5O4.C32H32FN5O5/c2*1-5-33(6-2)22(3)27(35)31(43-33)40-21-36-28-29(40)37-32(38-30(28)41)39-34(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(42-4)20-18-25;1-4-32(19-37-41-35)21(2)26(34)30(45-32)42-20-36-27-28(42)38-31(39-29(27)43)40-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(44-3)18-16-24;2*1-4-32(19-40)21(2)26(34)30(43-32)39-20-35-27-28(39)36-31(37-29(27)41)38-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(42-3)18-16-24;1-20-25(33)29(43-31(20,17-39)18-40)38-19-34-26-27(38)35-30(36-28(26)41)37-32(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(42-2)16-14-23/h2*7-22,27,31H,5-6H2,1-4H3,(H2,37,38,39,41);5-18,20-21,26,30H,4,19H2,1-3H3,(H2,38,39,40,43);2*5-18,20-21,26,30,40H,4,19H2,1-3H3,(H2,36,37,38,41);3-16,19-20,25,29,39-40H,17-18H2,1-2H3,(H2,35,36,37,41)/t2*22-,27+,31+;21-,26+,30+,32-;21-,26+,30+,32+;21-,26+,30+,32-;20-,25+,29+/m000000/s1
InChIKeyRLKMKWHUMOUXBO-GCKQOGNESA-N
MW3525.03 g/mol
LogP33.79
Rot. Bonds55

About 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (PubChem CID 160658966) has the molecular formula C199H205F6N33O22 and a molecular weight of 3525.03 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
PubChem CID160658966
Molecular FormulaC199H205F6N33O22
Molecular Weight3525.03 g/mol
Exact Mass3522.58
IUPAC Name9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
SMILESCCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@@]1(CN=[N+]=[N-])O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3OC(CO)(CO)[C@@H](C)[C@H]3F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C34H36FN5O3.C33H33FN8O3.2C33H34FN5O4.C32H32FN5O5/c2*1-5-33(6-2)22(3)27(35)31(43-33)40-21-36-28-29(40)37-32(38-30(28)41)39-34(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(42-4)20-18-25;1-4-32(19-37-41-35)21(2)26(34)30(45-32)42-20-36-27-28(42)38-31(39-29(27)43)40-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(44-3)18-16-24;2*1-4-32(19-40)21(2)26(34)30(43-32)39-20-35-27-28(39)36-31(37-29(27)41)38-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(42-3)18-16-24;1-20-25(33)29(43-31(20,17-39)18-40)38-19-34-26-27(38)35-30(36-28(26)41)37-32(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(42-2)16-14-23/h2*7-22,27,31H,5-6H2,1-4H3,(H2,37,38,39,41);5-18,20-21,26,30H,4,19H2,1-3H3,(H2,38,39,40,43);2*5-18,20-21,26,30,40H,4,19H2,1-3H3,(H2,36,37,38,41);3-16,19-20,25,29,39-40H,17-18H2,1-2H3,(H2,35,36,37,41)/t2*22-,27+,31+;21-,26+,30+,32-;21-,26+,30+,32+;21-,26+,30+,32-;20-,25+,29+/m000000/s1
InChIKeyRLKMKWHUMOUXBO-GCKQOGNESA-N
XLogP33.79
TPSA694.04 Ų
H-Bond Donors16
H-Bond Acceptors47
Rotatable Bonds55
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003525.03
LogP ≤ 533.79
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1047

Analyze 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 174114286
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136635712
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 140610559
2-amino-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(2S,3R,4R,5R)-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]-3-methyloxolane-2-carbaldehyde
CID 159454690
9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 170387594
9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136932597
9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136506729
9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 170213031
(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile
CID 175677745
N-[9-[(2R,3R,4S,5S)-4-(2-azidoethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155766305
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one
CID 137230335
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 139523294

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (CID 160658966) is 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is CCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CCC1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@@]1(CN=[N+]=[N-])O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.CC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1C.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3OC(CO)(CO)[C@@H](C)[C@H]3F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?
The InChIKey is RLKMKWHUMOUXBO-GCKQOGNESA-N. The full InChI is InChI=1S/2C34H36FN5O3.C33H33FN8O3.2C33H34FN5O4.C32H32FN5O5/c2*1-5-33(6-2)22(3)27(35)31(43-33)40-21-36-28-29(40)37-32(38-30(28)41)39-34(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(42-4)20-18-25;1-4-32(19-37-41-35)21(2)26(34)30(45-32)42-20-36-27-28(42)38-31(39-29(27)43)40-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(44-3)18-16-24;2*1-4-32(19-40)21(2)26(34)30(43-32)39-20-35-27-28(39)36-31(37-29(27)41)38-33(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(42-3)18-16-24;1-20-25(33)29(43-31(20,17-39)18-40)38-19-34-26-27(38)35-30(36-28(26)41)37-32(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(42-2)16-14-23/h2*7-22,27,31H,5-6H2,1-4H3,(H2,37,38,39,41);5-18,20-21,26,30H,4,19H2,1-3H3,(H2,38,39,40,43);2*5-18,20-21,26,30,40H,4,19H2,1-3H3,(H2,36,37,38,41);3-16,19-20,25,29,39-40H,17-18H2,1-2H3,(H2,35,36,37,41)/t2*22-,27+,31+;21-,26+,30+,32-;21-,26+,30+,32+;21-,26+,30+,32-;20-,25+,29+/m000000/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?
9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one has a molecular weight of 3525.03 g/mol, XLogP of 33.79, 55 rotatable bonds, 16 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is sourced from PubChem (CID 160658966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).