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

C24H31FN6O4S — CID 158396815

About (1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)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-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 158396815) has the molecular formula C24H31FN6O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is (1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• PubChem CID: 158396815
• Molecular Formula: C24H31FN6O4S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.29
• IUPAC Name: (1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• SMILES: [2H]C([2H])(CO)O[C@@]1([2H])C([2H])([2H])[C@@]([2H])(n2nnc3c(N[C@@H]4C[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/C24H31FN6O4S/c1-3-8-36-24-27-22(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/h4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t14-,16+,17+,18-,20-,21+/m0/s1/i3D2,7D2,8D2,11D2,17D,18D,20D,21D
• InChIKey: MZJNEZNNQSOUEW-LGTUKTIISA-N
• XLogP: 2.18
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 158396815) is (1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

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

The canonical SMILES for (1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is [2H]C([2H])(CO)O[C@@]1([2H])C([2H])([2H])[C@@]([2H])(n2nnc3c(N[C@@H]4C[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,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?

The InChIKey is MZJNEZNNQSOUEW-LGTUKTIISA-N. The full InChI is InChI=1S/C24H31FN6O4S/c1-3-8-36-24-27-22(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/h4-5,9,14,16-18,20-21,32-34H,3,6-8,10-11H2,1-2H3,(H,26,27,28)/t14-,16+,17+,18-,20-,21+/m0/s1/i3D2,7D2,8D2,11D2,17D,18D,20D,21D.

What are the key properties of (1S,2S,3S,5R)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)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-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol has a molecular weight of 530.69 g/mol, XLogP of 2.18, 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)-1,2,3,4,4,5-hexadeuterio-3-(1,1-dideuterio-2-hydroxyethoxy)-5-[7-[[(1R,2S)-2-(3-fluoro-4-methylphenyl)cyclopropyl]amino]-5-(1,1,2,2-tetradeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 158396815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).