(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)

C222H220F12N32O50 — CID 167705454

IUPAC(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/6C28H28F2N4O6.2C27H26N4O7/c6*1-15-21-25(32-13-31-15)34(14-33-21)26-23(36)22(35)20(40-26)12-39-17-6-4-5-16(11-17)9-10-27(38)19-8-3-2-7-18(19)24(37)28(27,29)30;2*1-15-22-25(29-13-28-15)31(14-30-22)26-24(34)23(33)21(38-26)12-37-17-6-4-5-16(11-17)9-10-20(32)18-7-2-3-8-19(18)27(35)36/h6*2-8,11,13-14,20,22-24,26,35-38H,9-10,12H2,1H3;2*2-8,11,13-14,21,23-24,26,33-34H,9-10,12H2,1H3,(H,35,36)/t20-,22-,23-,24?,26-,27+;20-,22-,23-,24?,26-,27-;20-,22-,23-,24+,26-,27+;20-,22-,23-,24+,26-,27-;20-,22-,23-,24-,26-,27+;20-,22-,23-,24-,26-,27-;2*21-,23-,24-,26-/m11111111/s1
InChIKeyZAPNSHVSDJDMEL-MYZVXLFCSA-N
MW4364.35 g/mol
LogP18.71
Rot. Bonds60

About (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)

(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid) (PubChem CID 167705454) has the molecular formula C222H220F12N32O50 and a molecular weight of 4364.35 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid).

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)
PubChem CID167705454
Molecular FormulaC222H220F12N32O50
Molecular Weight4364.35 g/mol
Exact Mass4361.55
IUPAC Name(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/6C28H28F2N4O6.2C27H26N4O7/c6*1-15-21-25(32-13-31-15)34(14-33-21)26-23(36)22(35)20(40-26)12-39-17-6-4-5-16(11-17)9-10-27(38)19-8-3-2-7-18(19)24(37)28(27,29)30;2*1-15-22-25(29-13-28-15)31(14-30-22)26-24(34)23(33)21(38-26)12-37-17-6-4-5-16(11-17)9-10-20(32)18-7-2-3-8-19(18)27(35)36/h6*2-8,11,13-14,20,22-24,26,35-38H,9-10,12H2,1H3;2*2-8,11,13-14,21,23-24,26,33-34H,9-10,12H2,1H3,(H,35,36)/t20-,22-,23-,24?,26-,27+;20-,22-,23-,24?,26-,27-;20-,22-,23-,24+,26-,27+;20-,22-,23-,24+,26-,27-;20-,22-,23-,24-,26-,27+;20-,22-,23-,24-,26-,27-;2*21-,23-,24-,26-/m11111111/s1
InChIKeyZAPNSHVSDJDMEL-MYZVXLFCSA-N
XLogP18.71
TPSA1171.66 Ų
H-Bond Donors30
H-Bond Acceptors80
Rotatable Bonds60
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004364.35
LogP ≤ 518.71
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1080

Analyze (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)?
The IUPAC name of (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid) (CID 167705454) is (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid).
What is the SMILES notation for (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)?
The canonical SMILES for (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid) is Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)?
The InChIKey is ZAPNSHVSDJDMEL-MYZVXLFCSA-N. The full InChI is InChI=1S/6C28H28F2N4O6.2C27H26N4O7/c6*1-15-21-25(32-13-31-15)34(14-33-21)26-23(36)22(35)20(40-26)12-39-17-6-4-5-16(11-17)9-10-27(38)19-8-3-2-7-18(19)24(37)28(27,29)30;2*1-15-22-25(29-13-28-15)31(14-30-22)26-24(34)23(33)21(38-26)12-37-17-6-4-5-16(11-17)9-10-20(32)18-7-2-3-8-19(18)27(35)36/h6*2-8,11,13-14,20,22-24,26,35-38H,9-10,12H2,1H3;2*2-8,11,13-14,21,23-24,26,33-34H,9-10,12H2,1H3,(H,35,36)/t20-,22-,23-,24?,26-,27+;20-,22-,23-,24?,26-,27-;20-,22-,23-,24+,26-,27+;20-,22-,23-,24+,26-,27-;20-,22-,23-,24-,26-,27+;20-,22-,23-,24-,26-,27-;2*21-,23-,24-,26-/m11111111/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid)?
(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid) has a molecular weight of 4364.35 g/mol, XLogP of 18.71, 60 rotatable bonds, 30 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-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-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid) is sourced from PubChem (CID 167705454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).