[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate

C17H25N6O9P — CID 158647942

About [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate (PubChem CID 158647942) has the molecular formula C17H25N6O9P and a molecular weight of 488.39 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate
• PubChem CID: 158647942
• Molecular Formula: C17H25N6O9P
• Molecular Weight: 488.39 g/mol
• Exact Mass: 488.14
• IUPAC Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate
• SMILES: CCO/C=C/[C@H](N)C(=O)O[C@@H]1C(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OC
• InChI: InChI=1S/C17H25N6O9P/c1-3-29-5-4-9(18)17(25)32-13-10(6-30-33(26,27)28-2)31-16(12(13)24)23-8-22-11-14(19)20-7-21-15(11)23/h4-5,7-10,12-13,16,24H,3,6,18H2,1-2H3,(H,26,27)(H2,19,20,21)/b5-4+/t9-,10+,12?,13-,16+/m0/s1
• InChIKey: WPBIDNPTWHXEGC-GKJDSGLJSA-N
• XLogP: -0.78
• TPSA: 216.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.39
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate?

The IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate (CID 158647942) is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate.

What is the SMILES notation for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate?

The canonical SMILES for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate is CCO/C=C/[C@H](N)C(=O)O[C@@H]1C(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OC.

What is the InChIKey of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate?

The InChIKey is WPBIDNPTWHXEGC-GKJDSGLJSA-N. The full InChI is InChI=1S/C17H25N6O9P/c1-3-29-5-4-9(18)17(25)32-13-10(6-30-33(26,27)28-2)31-16(12(13)24)23-8-22-11-14(19)20-7-21-15(11)23/h4-5,7-10,12-13,16,24H,3,6,18H2,1-2H3,(H,26,27)(H2,19,20,21)/b5-4+/t9-,10+,12?,13-,16+/m0/s1.

What are the key properties of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate?

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate has a molecular weight of 488.39 g/mol, XLogP of -0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate is sourced from PubChem (CID 158647942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).