4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid

C22H23N7O9S — CID 87601750

About 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid

4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid (PubChem CID 87601750) has the molecular formula C22H23N7O9S and a molecular weight of 561.53 g/mol. Its IUPAC name is 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid
• PubChem CID: 87601750
• Molecular Formula: C22H23N7O9S
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.13
• IUPAC Name: 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid
• SMILES: CCOC(=O)c1cnn(-c2nc(Nc3ccc(S(=O)(=O)O)cc3)c3ncn(C4O[C@H](CO)[C@@H](O)[C@@H]4O)c3n2)c1
• InChI: InChI=1S/C22H23N7O9S/c1-2-37-21(33)11-7-24-29(8-11)22-26-18(25-12-3-5-13(6-4-12)39(34,35)36)15-19(27-22)28(10-23-15)20-17(32)16(31)14(9-30)38-20/h3-8,10,14,16-17,20,30-32H,2,9H2,1H3,(H,25,26,27)(H,34,35,36)/t14-,16-,17+,20?/m1/s1
• InChIKey: BUNTVODOYKLAAT-BCVNXQCYSA-N
• XLogP: -0.21
• TPSA: 224.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid (CID 87601750) is 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid is CCOC(=O)c1cnn(-c2nc(Nc3ccc(S(=O)(=O)O)cc3)c3ncn(C4O[C@H](CO)[C@@H](O)[C@@H]4O)c3n2)c1.

What is the InChIKey of 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid?

The InChIKey is BUNTVODOYKLAAT-BCVNXQCYSA-N. The full InChI is InChI=1S/C22H23N7O9S/c1-2-37-21(33)11-7-24-29(8-11)22-26-18(25-12-3-5-13(6-4-12)39(34,35)36)15-19(27-22)28(10-23-15)20-17(32)16(31)14(9-30)38-20/h3-8,10,14,16-17,20,30-32H,2,9H2,1H3,(H,25,26,27)(H,34,35,36)/t14-,16-,17+,20?/m1/s1.

What are the key properties of 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid?

4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid has a molecular weight of 561.53 g/mol, XLogP of -0.21, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 87601750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).