(1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol

C23H28F2N6O4S — CID 50995984

About (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol

(1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 50995984) has the molecular formula C23H28F2N6O4S and a molecular weight of 537.67 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• PubChem CID: 50995984
• Molecular Formula: C23H28F2N6O4S
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.28
• IUPAC Name: (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• SMILES: [2H]c1c([2H])c(C2([2H])[C@@H](Nc3nc(SC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nc4c3nnn4[C@@H]3C[C@H](OC([2H])([2H])CO)[C@@H](O)[C@H]3O)C2([2H])[2H])c([2H])c(F)c1F
• InChI: InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12?,15-,16+,17-,19-,20+/m0/s1/i1D3,2D2,3D,4D,6D2,7D2,8D,9D2,12D
• InChIKey: OEKWJQXRCDYSHL-PQRDXTGCSA-N
• XLogP: 2.01
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 50995984) is (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is [2H]c1c([2H])c(C2([2H])[C@@H](Nc3nc(SC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nc4c3nnn4[C@@H]3C[C@H](OC([2H])([2H])CO)[C@@H](O)[C@H]3O)C2([2H])[2H])c([2H])c(F)c1F.

What is the InChIKey of (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?

The InChIKey is OEKWJQXRCDYSHL-PQRDXTGCSA-N. The full InChI is InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12?,15-,16+,17-,19-,20+/m0/s1/i1D3,2D2,3D,4D,6D2,7D2,8D,9D2,12D.

What are the key properties of (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?

(1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol has a molecular weight of 537.67 g/mol, XLogP of 2.01, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,5R)-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-7-[[(1S)-2,2,3-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 50995984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).