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

C23H28F2N6O4S — CID 50995617

IUPAC(1S,2S,3S,5R)-3-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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(C2C([2H])([2H])[C@]2([2H])Nc2nc(SCCC)nc3c2nnn3[C@@H]2C[C@H](OCC([2H])([2H])O)[C@@H](O)[C@H]2O)c([2H])c(F)c1F
InChIInChI=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/i3D,4D,5D2,8D,9D2,15D
InChIKeyOEKWJQXRCDYSHL-UNHIWVRJSA-N
MW530.63 g/mol
LogP2.01
Rot. Bonds10

About (1S,2S,3S,5R)-3-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 50995617) has the molecular formula C23H28F2N6O4S and a molecular weight of 530.63 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
PubChem CID50995617
Molecular FormulaC23H28F2N6O4S
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name(1S,2S,3S,5R)-3-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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(C2C([2H])([2H])[C@]2([2H])Nc2nc(SCCC)nc3c2nnn3[C@@H]2C[C@H](OCC([2H])([2H])O)[C@@H](O)[C@H]2O)c([2H])c(F)c1F
InChIInChI=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/i3D,4D,5D2,8D,9D2,15D
InChIKeyOEKWJQXRCDYSHL-UNHIWVRJSA-N
XLogP2.01
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-trideuterio-3-(2,3,6-trideuterio-4,5-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 50995617) is (1S,2S,3S,5R)-3-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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(C2C([2H])([2H])[C@]2([2H])Nc2nc(SCCC)nc3c2nnn3[C@@H]2C[C@H](OCC([2H])([2H])O)[C@@H](O)[C@H]2O)c([2H])c(F)c1F.
What is the InChIKey of (1S,2S,3S,5R)-3-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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-UNHIWVRJSA-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/i3D,4D,5D2,8D,9D2,15D.
What are the key properties of (1S,2S,3S,5R)-3-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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 530.63 g/mol, XLogP of 2.01, 10 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-(2,2-dideuterio-2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1S)-1,2,2-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 50995617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).