(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol

C96H124F4N24O16S4 — CID 158396931

About (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol

(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 158396931) has the molecular formula C96H124F4N24O16S4 and a molecular weight of 2126.78 g/mol. Its IUPAC name is (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol
• PubChem CID: 158396931
• Molecular Formula: C96H124F4N24O16S4
• Molecular Weight: 2126.78 g/mol
• Exact Mass: 2125.17
• IUPAC Name: (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol
• SMILES: [2H]C([2H])(C)C([2H])([2H])Sc1nc(N[C@]2([2H])C[C@H]2c2ccc(C)c(F)c2)c2nnn([C@]3([2H])C([2H])([2H])[C@]([2H])(OC([2H])([2H])C([2H])([2H])O)[C@@]([2H])(O)[C@@]3([2H])O)c2n1.[2H]C([2H])(C)C([2H])([2H])Sc1nc(N[C@]2([2H])C[C@H]2c2ccc(C)c(F)c2)c2nnn([C@]3([2H])C([2H])([2H])[C@]([2H])(OCCO)[C@@]([2H])(O)[C@@]3([2H])O)c2n1.[2H]C([2H])(CO)O[C@@]1([2H])C([2H])([2H])[C@@]([2H])(n2nnc3c(N[C@]4([2H])C[C@H]4c4ccc(C)c(F)c4)nc(SC([2H])([2H])C([2H])([2H])C)nc32)[C@]([2H])(O)[C@]1([2H])O.[2H]C([2H])(O)CO[C@@]1([2H])C([2H])([2H])[C@@]([2H])(n2nnc3c(N[C@]4([2H])C[C@H]4c4ccc(C)c(F)c4)nc(SC([2H])([2H])C([2H])([2H])C)nc32)[C@]([2H])(O)[C@]1([2H])O
• InChI: InChI=1S/4C24H31FN6O4S/c4*1-3-8-36-24-27-22(26-16-10-14(16)13-5-4-12(2)15(25)9-13)19-23(28-24)31(30-29-19)17-11-18(35-7-6-32)21(34)20(17)33/h4*4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t4*14-,16+,17+,18-,20-,21+/m0000/s1/i3D2,6D2,7D2,8D2,11D2,16D,17D,18D,20D,21D;3D2,7D2,8D2,11D2,16D,17D,18D,20D,21D;3D2,6D2,8D2,11D2,16D,17D,18D,20D,21D;3D2,8D2,11D2,16D,17D,18D,20D,21D
• InChIKey: GXPWTEMLTNOFQX-WHCNEQEDSA-N
• XLogP: 8.73
• TPSA: 553.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 40
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.78
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol (CID 158396931) is (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol is [2H]C([2H])(C)C([2H])([2H])Sc1nc(N[C@]2([2H])C[C@H]2c2ccc(C)c(F)c2)c2nnn([C@]3([2H])C([2H])([2H])[C@]([2H])(OC([2H])([2H])C([2H])([2H])O)[C@@]([2H])(O)[C@@]3([2H])O)c2n1.[2H]C([2H])(C)C([2H])([2H])Sc1nc(N[C@]2([2H])C[C@H]2c2ccc(C)c(F)c2)c2nnn([C@]3([2H])C([2H])([2H])[C@]([2H])(OCCO)[C@@]([2H])(O)[C@@]3([2H])O)c2n1.[2H]C([2H])(CO)O[C@@]1([2H])C([2H])([2H])[C@@]([2H])(n2nnc3c(N[C@]4([2H])C[C@H]4c4ccc(C)c(F)c4)nc(SC([2H])([2H])C([2H])([2H])C)nc32)[C@]([2H])(O)[C@]1([2H])O.[2H]C([2H])(O)CO[C@@]1([2H])C([2H])([2H])[C@@]([2H])(n2nnc3c(N[C@]4([2H])C[C@H]4c4ccc(C)c(F)c4)nc(SC([2H])([2H])C([2H])([2H])C)nc32)[C@]([2H])(O)[C@]1([2H])O.

What is the InChIKey of (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol?

The InChIKey is GXPWTEMLTNOFQX-WHCNEQEDSA-N. The full InChI is InChI=1S/4C24H31FN6O4S/c4*1-3-8-36-24-27-22(26-16-10-14(16)13-5-4-12(2)15(25)9-13)19-23(28-24)31(30-29-19)17-11-18(35-7-6-32)21(34)20(17)33/h4*4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t4*14-,16+,17+,18-,20-,21+/m0000/s1/i3D2,6D2,7D2,8D2,11D2,16D,17D,18D,20D,21D;3D2,7D2,8D2,11D2,16D,17D,18D,20D,21D;3D2,6D2,8D2,11D2,16D,17D,18D,20D,21D;3D2,8D2,11D2,16D,17D,18D,20D,21D.

What are the key properties of (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol?

(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 2126.78 g/mol, XLogP of 8.73, 40 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2,2-dideuterio-2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-1-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 158396931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).