diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate

C29H30ClF4N5O9 — CID 134344447

About diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate

diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate (PubChem CID 134344447) has the molecular formula C29H30ClF4N5O9 and a molecular weight of 704.03 g/mol. Its IUPAC name is diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate
• PubChem CID: 134344447
• Molecular Formula: C29H30ClF4N5O9
• Molecular Weight: 704.03 g/mol
• Exact Mass: 703.17
• IUPAC Name: diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate
• SMILES: CCOC(=O)C(Cc1ccc(OC(F)(F)F)cc1)(OC1[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@]12OC(=O)C(C)C)C(=O)OCC
• InChI: InChI=1S/C29H30ClF4N5O9/c1-5-43-24(41)27(25(42)44-6-2,11-14-7-9-15(10-8-14)46-29(32,33)34)47-19-18-28(19,48-23(40)13(3)4)17(31)22(45-18)39-12-36-16-20(35)37-26(30)38-21(16)39/h7-10,12-13,17-19,22H,5-6,11H2,1-4H3,(H2,35,37,38)/t17-,18-,19?,22-,28+/m1/s1
• InChIKey: HVUBSPHOBHSOOM-IJWVTYSISA-N
• XLogP: 3.64
• TPSA: 176.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.03
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate?

The IUPAC name of diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate (CID 134344447) is diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate?

The canonical SMILES for diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccc(OC(F)(F)F)cc1)(OC1[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@]12OC(=O)C(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate?

The InChIKey is HVUBSPHOBHSOOM-IJWVTYSISA-N. The full InChI is InChI=1S/C29H30ClF4N5O9/c1-5-43-24(41)27(25(42)44-6-2,11-14-7-9-15(10-8-14)46-29(32,33)34)47-19-18-28(19,48-23(40)13(3)4)17(31)22(45-18)39-12-36-16-20(35)37-26(30)38-21(16)39/h7-10,12-13,17-19,22H,5-6,11H2,1-4H3,(H2,35,37,38)/t17-,18-,19?,22-,28+/m1/s1.

What are the key properties of diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate?

diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate has a molecular weight of 704.03 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate is sourced from PubChem (CID 134344447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).