(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol

C15H25N7O4 — CID 25181594

About (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol (PubChem CID 25181594) has the molecular formula C15H25N7O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol
• PubChem CID: 25181594
• Molecular Formula: C15H25N7O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.20
• IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol
• SMILES: CNCCNC(O)C[C@H]1O[C@@H](n2c(C)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H25N7O4/c1-7-21-10-13(16)19-6-20-14(10)22(7)15-12(25)11(24)8(26-15)5-9(23)18-4-3-17-2/h6,8-9,11-12,15,17-18,23-25H,3-5H2,1-2H3,(H2,16,19,20)/t8-,9?,11-,12-,15-/m1/s1
• InChIKey: GZJKKPCRQHWQLR-FPMMIGMHSA-N
• XLogP: -2.15
• TPSA: 163.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol (CID 25181594) is (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol is CNCCNC(O)C[C@H]1O[C@@H](n2c(C)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol?

The InChIKey is GZJKKPCRQHWQLR-FPMMIGMHSA-N. The full InChI is InChI=1S/C15H25N7O4/c1-7-21-10-13(16)19-6-20-14(10)22(7)15-12(25)11(24)8(26-15)5-9(23)18-4-3-17-2/h6,8-9,11-12,15,17-18,23-25H,3-5H2,1-2H3,(H2,16,19,20)/t8-,9?,11-,12-,15-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol has a molecular weight of 367.41 g/mol, XLogP of -2.15, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol is sourced from PubChem (CID 25181594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).