diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate

C33H32ClFN6O12 — CID 135156699

About diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate

diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate (PubChem CID 135156699) has the molecular formula C33H32ClFN6O12 and a molecular weight of 759.10 g/mol. Its IUPAC name is diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate
• PubChem CID: 135156699
• Molecular Formula: C33H32ClFN6O12
• Molecular Weight: 759.10 g/mol
• Exact Mass: 758.18
• IUPAC Name: diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate
• SMILES: CCOC(=O)C(Cc1ccc(C(=O)OC)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
• InChI: InChI=1S/C33H32ClFN6O12/c1-4-49-30(44)33(31(45)50-5-2,14-17-6-8-18(9-7-17)28(42)48-3)51-15-21-24(53-29(43)19-10-12-20(13-11-19)41(46)47)22(35)27(52-21)40-16-37-23-25(36)38-32(34)39-26(23)40/h6-13,16,21-22,24,27H,4-5,14-15H2,1-3H3,(H2,36,38,39)/t21-,22+,24+,27-/m1/s1
• InChIKey: BQEZPJSOFISWKN-SMAWTLEESA-N
• XLogP: 3.34
• TPSA: 236.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.10
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate?

The IUPAC name of diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate (CID 135156699) is diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate?

The canonical SMILES for diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(C(=O)OC)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC.

What is the InChIKey of diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate?

The InChIKey is BQEZPJSOFISWKN-SMAWTLEESA-N. The full InChI is InChI=1S/C33H32ClFN6O12/c1-4-49-30(44)33(31(45)50-5-2,14-17-6-8-18(9-7-17)28(42)48-3)51-15-21-24(53-29(43)19-10-12-20(13-11-19)41(46)47)22(35)27(52-21)40-16-37-23-25(36)38-32(34)39-26(23)40/h6-13,16,21-22,24,27H,4-5,14-15H2,1-3H3,(H2,36,38,39)/t21-,22+,24+,27-/m1/s1.

What are the key properties of diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate?

diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate has a molecular weight of 759.10 g/mol, XLogP of 3.34, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate is sourced from PubChem (CID 135156699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).