[(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol

C22H25N7O4S — CID 166003453

About [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol (PubChem CID 166003453) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 166003453
• Molecular Formula: C22H25N7O4S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.17
• IUPAC Name: [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
• SMILES: OCc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ncsc4n3)c2)cc(CO)c1CO
• InChI: InChI=1S/C22H25N7O4S/c30-7-13-4-16(5-14(8-31)17(13)10-33)28-6-18(23-11-28)25-22-26-20(19-21(27-22)34-12-24-19)29-3-1-2-15(29)9-32/h4-6,11-12,15,30-33H,1-3,7-10H2,(H,25,26,27)/t15-/m0/s1
• InChIKey: UDIXTPOZTOMLHX-HNNXBMFYSA-N
• XLogP: 1.45
• TPSA: 152.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol (CID 166003453) is [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol is OCc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ncsc4n3)c2)cc(CO)c1CO.

What is the InChIKey of [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?

The InChIKey is UDIXTPOZTOMLHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N7O4S/c30-7-13-4-16(5-14(8-31)17(13)10-33)28-6-18(23-11-28)25-22-26-20(19-21(27-22)34-12-24-19)29-3-1-2-15(29)9-32/h4-6,11-12,15,30-33H,1-3,7-10H2,(H,25,26,27)/t15-/m0/s1.

What are the key properties of [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol has a molecular weight of 483.55 g/mol, XLogP of 1.45, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 166003453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).