(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol

C20H24N6O7S — CID 157101938

About (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol (PubChem CID 157101938) has the molecular formula C20H24N6O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol
• PubChem CID: 157101938
• Molecular Formula: C20H24N6O7S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.14
• IUPAC Name: (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC2(c3ccccc3O)COC2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H24N6O7S/c21-12-5-6-22-18-15(12)23-10-26(18)19-17(29)16(28)14(33-19)7-24-34(30,31)25-20(8-32-9-20)11-3-1-2-4-13(11)27/h1-6,10,14,16-17,19,24-25,27-29H,7-9H2,(H2,21,22)/t14-,16-,17-,19-/m1/s1
• InChIKey: WZQQFAGIOQLLOL-KLICCBINSA-N
• XLogP: -1.31
• TPSA: 194.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol (CID 157101938) is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol is Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC2(c3ccccc3O)COC2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol?

The InChIKey is WZQQFAGIOQLLOL-KLICCBINSA-N. The full InChI is InChI=1S/C20H24N6O7S/c21-12-5-6-22-18-15(12)23-10-26(18)19-17(29)16(28)14(33-19)7-24-34(30,31)25-20(8-32-9-20)11-3-1-2-4-13(11)27/h1-6,10,14,16-17,19,24-25,27-29H,7-9H2,(H2,21,22)/t14-,16-,17-,19-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol has a molecular weight of 492.51 g/mol, XLogP of -1.31, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-(2-hydroxyphenyl)oxetan-3-yl]sulfamoylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 157101938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).