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

C72H93F3N18O12S3 — CID 160811361

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

(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 160811361) has the molecular formula C72H93F3N18O12S3 and a molecular weight of 1595.08 g/mol. Its IUPAC name is (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• PubChem CID: 160811361
• Molecular Formula: C72H93F3N18O12S3
• Molecular Weight: 1595.08 g/mol
• Exact Mass: 1593.88
• IUPAC Name: (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• SMILES: [2H]C([2H])(C)C([2H])([2H])Sc1nc(N[C@@]2([2H])[C@H](c3ccc(C)c(F)c3)C2([2H])[2H])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])(CO)O[C@@]1([2H])C([2H])([2H])[C@@]([2H])(n2nnc3c(N[C@@]4([2H])[C@H](c5ccc(C)c(F)c5)C4([2H])[2H])nc(SC([2H])([2H])C([2H])([2H])C)nc32)[C@]([2H])(O)[C@]1([2H])O.[2H]C1([2H])[C@]([2H])(OCCO)[C@@]([2H])(O)[C@@]([2H])(O)[C@]1([2H])n1nnc2c(N[C@@H]3C[C@@]3([2H])c3ccc(C)c(F)c3)nc(SCCC)nc21
• InChI: InChI=1S/3C24H31FN6O4S/c3*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/h3*4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t3*14-,16+,17+,18-,20-,21+/m000/s1/i3D2,6D2,7D2,8D2,10D2,11D2,16D,17D,18D,20D,21D;3D2,7D2,8D2,10D2,11D2,16D,17D,18D,20D,21D;11D2,14D,17D,18D,20D,21D
• InChIKey: SEIPWRJGGHWQAF-QKMNQRBZSA-N
• XLogP: 6.55
• TPSA: 415.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1595.08
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 160811361) is (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]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)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is [2H]C([2H])(C)C([2H])([2H])Sc1nc(N[C@@]2([2H])[C@H](c3ccc(C)c(F)c3)C2([2H])[2H])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])(CO)O[C@@]1([2H])C([2H])([2H])[C@@]([2H])(n2nnc3c(N[C@@]4([2H])[C@H](c5ccc(C)c(F)c5)C4([2H])[2H])nc(SC([2H])([2H])C([2H])([2H])C)nc32)[C@]([2H])(O)[C@]1([2H])O.[2H]C1([2H])[C@]([2H])(OCCO)[C@@]([2H])(O)[C@@]([2H])(O)[C@]1([2H])n1nnc2c(N[C@@H]3C[C@@]3([2H])c3ccc(C)c(F)c3)nc(SCCC)nc21.

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

The InChIKey is SEIPWRJGGHWQAF-QKMNQRBZSA-N. The full InChI is InChI=1S/3C24H31FN6O4S/c3*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/h3*4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t3*14-,16+,17+,18-,20-,21+/m000/s1/i3D2,6D2,7D2,8D2,10D2,11D2,16D,17D,18D,20D,21D;3D2,7D2,8D2,10D2,11D2,16D,17D,18D,20D,21D;11D2,14D,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)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?

(1S,2S,3R,5S)-1,2,3,4,4,5-hexadeuterio-3-[7-[[(1R,2S)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol has a molecular weight of 1595.08 g/mol, XLogP of 6.55, 30 rotatable bonds, 12 hydrogen bond donors, and 33 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)-2-deuterio-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol;(1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2-tetradeuteriopropylsulfanyl)-7-[[(1R,3S)-1,2,2-trideuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 160811361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).