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

C22H30N8O3 — CID 56625240

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

(2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 56625240) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 56625240
• Molecular Formula: C22H30N8O3
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.24
• IUPAC Name: (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: C#C[C@H]1O[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H30N8O3/c1-5-13(6-2)26-19-16-20(28-22(27-19)23-9-8-14-10-29(4)11-24-14)30(12-25-16)21-18(32)17(31)15(7-3)33-21/h3,10-13,15,17-18,21,31-32H,5-6,8-9H2,1-2,4H3,(H2,23,26,27,28)/t15-,17-,18-,21-/m1/s1
• InChIKey: HRVDRNPDQAOWOW-QTQZEZTPSA-N
• XLogP: 1.07
• TPSA: 135.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 56625240) is (2R,3S,4R,5R)-2-ethynyl-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 (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol is C#C[C@H]1O[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is HRVDRNPDQAOWOW-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-5-13(6-2)26-19-16-20(28-22(27-19)23-9-8-14-10-29(4)11-24-14)30(12-25-16)21-18(32)17(31)15(7-3)33-21/h3,10-13,15,17-18,21,31-32H,5-6,8-9H2,1-2,4H3,(H2,23,26,27,28)/t15-,17-,18-,21-/m1/s1.

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

(2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 454.54 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 56625240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).