N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide

C19H30N6O6 — CID 59546483

About N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide

N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide (PubChem CID 59546483) has the molecular formula C19H30N6O6 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
• PubChem CID: 59546483
• Molecular Formula: C19H30N6O6
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.22
• IUPAC Name: N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
• SMILES: CCCC(NCOCOC)C(=O)NC1[C@@H](CO)O[C@@H](n2cnc3c(N)ccnc32)[C@H]1O
• InChI: InChI=1S/C19H30N6O6/c1-3-4-12(23-9-30-10-29-2)18(28)24-15-13(7-26)31-19(16(15)27)25-8-22-14-11(20)5-6-21-17(14)25/h5-6,8,12-13,15-16,19,23,26-27H,3-4,7,9-10H2,1-2H3,(H2,20,21)(H,24,28)/t12?,13-,15?,16+,19-/m1/s1
• InChIKey: UVSURSGRRDKVLR-RUNQFFJVSA-N
• XLogP: -0.91
• TPSA: 166.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide?

The IUPAC name of N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide (CID 59546483) is N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide.

What is the SMILES notation for N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide?

The canonical SMILES for N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide is CCCC(NCOCOC)C(=O)NC1[C@@H](CO)O[C@@H](n2cnc3c(N)ccnc32)[C@H]1O.

What is the InChIKey of N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide?

The InChIKey is UVSURSGRRDKVLR-RUNQFFJVSA-N. The full InChI is InChI=1S/C19H30N6O6/c1-3-4-12(23-9-30-10-29-2)18(28)24-15-13(7-26)31-19(16(15)27)25-8-22-14-11(20)5-6-21-17(14)25/h5-6,8,12-13,15-16,19,23,26-27H,3-4,7,9-10H2,1-2H3,(H2,20,21)(H,24,28)/t12?,13-,15?,16+,19-/m1/s1.

What are the key properties of N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide?

N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide has a molecular weight of 438.49 g/mol, XLogP of -0.91, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide is sourced from PubChem (CID 59546483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).