(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide

C23H25N5O7S — CID 161047873

About (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide

(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide (PubChem CID 161047873) has the molecular formula C23H25N5O7S and a molecular weight of 515.55 g/mol. Its IUPAC name is (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide
• PubChem CID: 161047873
• Molecular Formula: C23H25N5O7S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.15
• IUPAC Name: (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC2OC(=O)c3ccccc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H25N5O7S/c24-15-8-9-25-21-18(15)26-12-28(21)22-20(30)19(29)17(34-22)11-27-36(32,33)10-4-3-7-16-13-5-1-2-6-14(13)23(31)35-16/h1-2,4-6,8-10,12,16-17,19-20,22,27,29-30H,3,7,11H2,(H2,24,25)/b10-4+/t16?,17-,19-,20-,22-/m1/s1
• InChIKey: SCNFTQWPVBVBCZ-OEICVLMFSA-N
• XLogP: 0.76
• TPSA: 178.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide?

The IUPAC name of (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide (CID 161047873) is (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide.

What is the SMILES notation for (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide?

The canonical SMILES for (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide is Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC2OC(=O)c3ccccc32)[C@@H](O)[C@H]1O.

What is the InChIKey of (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide?

The InChIKey is SCNFTQWPVBVBCZ-OEICVLMFSA-N. The full InChI is InChI=1S/C23H25N5O7S/c24-15-8-9-25-21-18(15)26-12-28(21)22-20(30)19(29)17(34-22)11-27-36(32,33)10-4-3-7-16-13-5-1-2-6-14(13)23(31)35-16/h1-2,4-6,8-10,12,16-17,19-20,22,27,29-30H,3,7,11H2,(H2,24,25)/b10-4+/t16?,17-,19-,20-,22-/m1/s1.

What are the key properties of (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide?

(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide has a molecular weight of 515.55 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide is sourced from PubChem (CID 161047873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).