(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C25H35N9O4 — CID 11478013

About (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 11478013) has the molecular formula C25H35N9O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-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-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 11478013
• Molecular Formula: C25H35N9O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.28
• IUPAC Name: (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CC)CC)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)on1
• InChI: InChI=1S/C25H35N9O4/c1-5-14(6-2)29-22-18-23(31-25(30-22)26-9-8-16-11-33(4)12-27-16)34(13-28-18)24-20(36)19(35)21(37-24)17-10-15(7-3)32-38-17/h10-14,19-21,24,35-36H,5-9H2,1-4H3,(H2,26,29,30,31)/t19-,20+,21+,24+/m0/s1
• InChIKey: XAVURSCFEOOKFD-FBHSLPMESA-N
• XLogP: 2.36
• TPSA: 161.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
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-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-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-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 11478013) is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-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-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-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-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol is CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CC)CC)nc(NCCc5cn(C)cn5)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-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is XAVURSCFEOOKFD-FBHSLPMESA-N. The full InChI is InChI=1S/C25H35N9O4/c1-5-14(6-2)29-22-18-23(31-25(30-22)26-9-8-16-11-33(4)12-27-16)34(13-28-18)24-20(36)19(35)21(37-24)17-10-15(7-3)32-38-17/h10-14,19-21,24,35-36H,5-9H2,1-4H3,(H2,26,29,30,31)/t19-,20+,21+,24+/m0/s1.

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

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 525.61 g/mol, XLogP of 2.36, 11 rotatable bonds, 4 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-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 11478013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).