diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate

C26H28ClFN6O7 — CID 134344715

About diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate

diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate (PubChem CID 134344715) has the molecular formula C26H28ClFN6O7 and a molecular weight of 591.00 g/mol. Its IUPAC name is diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate
• PubChem CID: 134344715
• Molecular Formula: C26H28ClFN6O7
• Molecular Weight: 591.00 g/mol
• Exact Mass: 590.17
• IUPAC Name: diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate
• SMILES: CCOC(=O)C(Cc1ccc(OCC#N)cc1)(OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O1)C(=O)OCC
• InChI: InChI=1S/C26H28ClFN6O7/c1-3-37-23(35)26(24(36)38-4-2,12-15-5-7-16(8-6-15)39-10-9-29)40-13-17-11-18(28)22(41-17)34-14-31-19-20(30)32-25(27)33-21(19)34/h5-8,14,17-18,22H,3-4,10-13H2,1-2H3,(H2,30,32,33)/t17-,18-,22+/m0/s1
• InChIKey: YHVRSIPGDJVYCK-NPPFBWRTSA-N
• XLogP: 2.71
• TPSA: 173.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.00
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate?

The IUPAC name of diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate (CID 134344715) is diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate?

The canonical SMILES for diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccc(OCC#N)cc1)(OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O1)C(=O)OCC.

What is the InChIKey of diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate?

The InChIKey is YHVRSIPGDJVYCK-NPPFBWRTSA-N. The full InChI is InChI=1S/C26H28ClFN6O7/c1-3-37-23(35)26(24(36)38-4-2,12-15-5-7-16(8-6-15)39-10-9-29)40-13-17-11-18(28)22(41-17)34-14-31-19-20(30)32-25(27)33-21(19)34/h5-8,14,17-18,22H,3-4,10-13H2,1-2H3,(H2,30,32,33)/t17-,18-,22+/m0/s1.

What are the key properties of diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate?

diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate has a molecular weight of 591.00 g/mol, XLogP of 2.71, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate is sourced from PubChem (CID 134344715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).