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

C30H35N9O5 — CID 70140668

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

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 70140668) has the molecular formula C30H35N9O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol
• PubChem CID: 70140668
• Molecular Formula: C30H35N9O5
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.28
• IUPAC Name: (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CO)Cc5ccccc5)nc(NCCNc5ccccn5)nc43)[C@H](O)[C@@H]2O)on1
• InChI: InChI=1S/C30H35N9O5/c1-2-19-15-21(44-38-19)26-24(41)25(42)29(43-26)39-17-34-23-27(35-20(16-40)14-18-8-4-3-5-9-18)36-30(37-28(23)39)33-13-12-32-22-10-6-7-11-31-22/h3-11,15,17,20,24-26,29,40-42H,2,12-14,16H2,1H3,(H,31,32)(H2,33,35,36,37)/t20?,24-,25+,26+,29+/m0/s1
• InChIKey: ZHSGLZJDZRAOQL-QOEXHYRTSA-N
• XLogP: 2.30
• TPSA: 188.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol (CID 70140668) is (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]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-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol is CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CO)Cc5ccccc5)nc(NCCNc5ccccn5)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-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol?

The InChIKey is ZHSGLZJDZRAOQL-QOEXHYRTSA-N. The full InChI is InChI=1S/C30H35N9O5/c1-2-19-15-21(44-38-19)26-24(41)25(42)29(43-26)39-17-34-23-27(35-20(16-40)14-18-8-4-3-5-9-18)36-30(37-28(23)39)33-13-12-32-22-10-6-7-11-31-22/h3-11,15,17,20,24-26,29,40-42H,2,12-14,16H2,1H3,(H,31,32)(H2,33,35,36,37)/t20?,24-,25+,26+,29+/m0/s1.

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

(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 601.67 g/mol, XLogP of 2.30, 13 rotatable bonds, 6 hydrogen bond donors, and 14 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-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70140668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).