(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol

C28H35N7O5S — CID 70141243

About (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 70141243) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 70141243
• Molecular Formula: C28H35N7O5S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.24
• IUPAC Name: (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(NC5CCSCC5)nc(NC(CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)on1
• InChI: InChI=1S/C28H35N7O5S/c1-2-17-13-20(40-34-17)24-22(37)23(38)27(39-24)35-15-29-21-25(30-18-8-10-41-11-9-18)32-28(33-26(21)35)31-19(14-36)12-16-6-4-3-5-7-16/h3-7,13,15,18-19,22-24,27,36-38H,2,8-12,14H2,1H3,(H2,30,31,32,33)/t19?,22-,23+,24+,27+/m0/s1
• InChIKey: PWWJHXKFDFXEQU-WMEFFSRKSA-N
• XLogP: 2.69
• TPSA: 163.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol (CID 70141243) is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol is CCc1cc([C@H]2O[C@@H](n3cnc4c(NC5CCSCC5)nc(NC(CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)on1.

What is the InChIKey of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is PWWJHXKFDFXEQU-WMEFFSRKSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-2-17-13-20(40-34-17)24-22(37)23(38)27(39-24)35-15-29-21-25(30-18-8-10-41-11-9-18)32-28(33-26(21)35)31-19(14-36)12-16-6-4-3-5-7-16/h3-7,13,15,18-19,22-24,27,36-38H,2,8-12,14H2,1H3,(H2,30,31,32,33)/t19?,22-,23+,24+,27+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol?

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 581.70 g/mol, XLogP of 2.69, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70141243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).