4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide

C22H26N8O6S — CID 56616293

About 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide

4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 56616293) has the molecular formula C22H26N8O6S and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 56616293
• Molecular Formula: C22H26N8O6S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5ccc(S(N)(=O)=O)cc5)nc43)[C@H](O)[C@@H]2O)on1
• InChI: InChI=1S/C22H26N8O6S/c1-2-12-9-14(36-29-12)18-16(31)17(32)21(35-18)30-10-26-15-19(23)27-22(28-20(15)30)25-8-7-11-3-5-13(6-4-11)37(24,33)34/h3-6,9-10,16-18,21,31-32H,2,7-8H2,1H3,(H2,24,33,34)(H3,23,25,27,28)/t16-,17+,18+,21+/m0/s1
• InChIKey: ROZAHSPPCZEHMO-XKGFGPFHSA-N
• XLogP: 0.25
• TPSA: 217.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide (CID 56616293) is 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide is CCc1cc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5ccc(S(N)(=O)=O)cc5)nc43)[C@H](O)[C@@H]2O)on1.

What is the InChIKey of 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is ROZAHSPPCZEHMO-XKGFGPFHSA-N. The full InChI is InChI=1S/C22H26N8O6S/c1-2-12-9-14(36-29-12)18-16(31)17(32)21(35-18)30-10-26-15-19(23)27-22(28-20(15)30)25-8-7-11-3-5-13(6-4-11)37(24,33)34/h3-6,9-10,16-18,21,31-32H,2,7-8H2,1H3,(H2,24,33,34)(H3,23,25,27,28)/t16-,17+,18+,21+/m0/s1.

What are the key properties of 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide?

4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 530.57 g/mol, XLogP of 0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 56616293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).