(2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C26H29N7O5 — CID 175465182

About (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 175465182) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 175465182
• Molecular Formula: C26H29N7O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.22
• IUPAC Name: (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CCOc1cncc(-c2nc(NCc3cccc(C)c3)c3ncn(C4O[C@H](C(=O)NC)C(O)C4O)c3n2)c1
• InChI: InChI=1S/C26H29N7O5/c1-4-37-17-9-16(11-28-12-17)22-31-23(29-10-15-7-5-6-14(2)8-15)18-24(32-22)33(13-30-18)26-20(35)19(34)21(38-26)25(36)27-3/h5-9,11-13,19-21,26,34-35H,4,10H2,1-3H3,(H,27,36)(H,29,31,32)/t19?,20?,21-,26?/m0/s1
• InChIKey: RBRQKEQHZKJSBE-CIABRFPXSA-N
• XLogP: 1.57
• TPSA: 156.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 175465182) is (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

What is the SMILES notation for (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The canonical SMILES for (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CCOc1cncc(-c2nc(NCc3cccc(C)c3)c3ncn(C4O[C@H](C(=O)NC)C(O)C4O)c3n2)c1.

What is the InChIKey of (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is RBRQKEQHZKJSBE-CIABRFPXSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-4-37-17-9-16(11-28-12-17)22-31-23(29-10-15-7-5-6-14(2)8-15)18-24(32-22)33(13-30-18)26-20(35)19(34)21(38-26)25(36)27-3/h5-9,11-13,19-21,26,34-35H,4,10H2,1-3H3,(H,27,36)(H,29,31,32)/t19?,20?,21-,26?/m0/s1.

What are the key properties of (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

(2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 175465182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).