(3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid

C17H16F2N6O3S2 — CID 23519847

About (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid

(3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 23519847) has the molecular formula C17H16F2N6O3S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
• PubChem CID: 23519847
• Molecular Formula: C17H16F2N6O3S2
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.07
• IUPAC Name: (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
• SMILES: Nc1nc2nc(SCc3cccc(F)c3F)nc(N[C@@H]3CN(C(=O)O)C[C@H]3O)c2s1
• InChI: InChI=1S/C17H16F2N6O3S2/c18-8-3-1-2-7(11(8)19)6-29-16-23-13(12-14(24-16)22-15(20)30-12)21-9-4-25(17(27)28)5-10(9)26/h1-3,9-10,26H,4-6H2,(H,27,28)(H3,20,21,22,23,24)/t9-,10-/m1/s1
• InChIKey: YAIVGGFSMPUVQI-NXEZZACHSA-N
• XLogP: 2.37
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?

The IUPAC name of (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid (CID 23519847) is (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid is Nc1nc2nc(SCc3cccc(F)c3F)nc(N[C@@H]3CN(C(=O)O)C[C@H]3O)c2s1.

What is the InChIKey of (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?

The InChIKey is YAIVGGFSMPUVQI-NXEZZACHSA-N. The full InChI is InChI=1S/C17H16F2N6O3S2/c18-8-3-1-2-7(11(8)19)6-29-16-23-13(12-14(24-16)22-15(20)30-12)21-9-4-25(17(27)28)5-10(9)26/h1-3,9-10,26H,4-6H2,(H,27,28)(H3,20,21,22,23,24)/t9-,10-/m1/s1.

What are the key properties of (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?

(3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 23519847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).