7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one

C28H38N4O4S — CID 157172211

About 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one

7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one (PubChem CID 157172211) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one.

Molecular Properties

• Compound Name: 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one
• PubChem CID: 157172211
• Molecular Formula: C28H38N4O4S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.26
• IUPAC Name: 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one
• SMILES: CC(C)(C)c1ccc(CC(=O)CCCCCSC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C28H38N4O4S/c1-28(2,3)19-10-8-18(9-11-19)15-20(33)7-5-4-6-14-37-16-22-24(34)25(35)27(36-22)32-17-31-23-21(29)12-13-30-26(23)32/h8-13,17,22,24-25,27,34-35H,4-7,14-16H2,1-3H3,(H2,29,30)/t22-,24-,25-,27-/m1/s1
• InChIKey: ANPHMULRYYCBSU-LYPBTDJXSA-N
• XLogP: 4.04
• TPSA: 123.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one?

The IUPAC name of 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one (CID 157172211) is 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one.

What is the SMILES notation for 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one?

The canonical SMILES for 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one is CC(C)(C)c1ccc(CC(=O)CCCCCSC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.

What is the InChIKey of 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one?

The InChIKey is ANPHMULRYYCBSU-LYPBTDJXSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-28(2,3)19-10-8-18(9-11-19)15-20(33)7-5-4-6-14-37-16-22-24(34)25(35)27(36-22)32-17-31-23-21(29)12-13-30-26(23)32/h8-13,17,22,24-25,27,34-35H,4-7,14-16H2,1-3H3,(H2,29,30)/t22-,24-,25-,27-/m1/s1.

What are the key properties of 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one?

7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one has a molecular weight of 526.70 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one is sourced from PubChem (CID 157172211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).