(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol

C238H226F14N30O47 — CID 167635694

IUPAC(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol
SMILESCOc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/2C34H33F2N5O6.5C34H32F2N4O7/c2*1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36;5*1-45-31-25-30(38-29(39-31)20-9-3-2-4-10-20)40(18-37-25)32-27(42)26(41)24(47-32)17-46-21-11-7-8-19(16-21)14-15-33(44)23-13-6-5-12-22(23)28(43)34(33,35)36/h2*2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40);5*2-13,16,18,24,26-28,32,41-44H,14-15,17H2,1H3/t25-,27-,28-,29?,31-,33?;25-,27-,28-,29?,31-,33+;24-,26-,27-,28?,32-,33-;24-,26-,27-,28+,32-,33+;24-,26-,27-,28+,32-,33-;24-,26-,27-,28-,32-,33+;24-,26-,27-,28-,32-,33-/m1111111/s1
InChIKeyOLFAYVXDNGZCIJ-BKOZWABOSA-N
MW4524.56 g/mol
LogP26.67
Rot. Bonds63

About (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol (PubChem CID 167635694) has the molecular formula C238H226F14N30O47 and a molecular weight of 4524.56 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol
PubChem CID167635694
Molecular FormulaC238H226F14N30O47
Molecular Weight4524.56 g/mol
Exact Mass4521.60
IUPAC Name(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol
SMILESCOc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/2C34H33F2N5O6.5C34H32F2N4O7/c2*1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36;5*1-45-31-25-30(38-29(39-31)20-9-3-2-4-10-20)40(18-37-25)32-27(42)26(41)24(47-32)17-46-21-11-7-8-19(16-21)14-15-33(44)23-13-6-5-12-22(23)28(43)34(33,35)36/h2*2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40);5*2-13,16,18,24,26-28,32,41-44H,14-15,17H2,1H3/t25-,27-,28-,29?,31-,33?;25-,27-,28-,29?,31-,33+;24-,26-,27-,28?,32-,33-;24-,26-,27-,28+,32-,33+;24-,26-,27-,28+,32-,33-;24-,26-,27-,28-,32-,33+;24-,26-,27-,28-,32-,33-/m1111111/s1
InChIKeyOLFAYVXDNGZCIJ-BKOZWABOSA-N
XLogP26.67
TPSA1071.07 Ų
H-Bond Donors30
H-Bond Acceptors77
Rotatable Bonds63
Heavy Atoms329
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004524.56
LogP ≤ 526.67
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1077

Analyze (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol (CID 167635694) is (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol is COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.COc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is OLFAYVXDNGZCIJ-BKOZWABOSA-N. The full InChI is InChI=1S/2C34H33F2N5O6.5C34H32F2N4O7/c2*1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36;5*1-45-31-25-30(38-29(39-31)20-9-3-2-4-10-20)40(18-37-25)32-27(42)26(41)24(47-32)17-46-21-11-7-8-19(16-21)14-15-33(44)23-13-6-5-12-22(23)28(43)34(33,35)36/h2*2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40);5*2-13,16,18,24,26-28,32,41-44H,14-15,17H2,1H3/t25-,27-,28-,29?,31-,33?;25-,27-,28-,29?,31-,33+;24-,26-,27-,28?,32-,33-;24-,26-,27-,28+,32-,33+;24-,26-,27-,28+,32-,33-;24-,26-,27-,28-,32-,33+;24-,26-,27-,28-,32-,33-/m1111111/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 4524.56 g/mol, XLogP of 26.67, 63 rotatable bonds, 30 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methoxy-2-phenylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 167635694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).