diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate

C39H51ClFN5O13 — CID 134326671

About diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate

diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate (PubChem CID 134326671) has the molecular formula C39H51ClFN5O13 and a molecular weight of 852.31 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
• PubChem CID: 134326671
• Molecular Formula: C39H51ClFN5O13
• Molecular Weight: 852.31 g/mol
• Exact Mass: 851.32
• IUPAC Name: diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
• SMILES: CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C39H51ClFN5O13/c1-12-52-30(47)39(31(48)53-13-2,19-22-17-15-14-16-18-22)54-20-23-26(56-35(51)59-38(9,10)11)24(41)29(55-23)45-21-42-25-27(45)43-32(40)44-28(25)46(33(49)57-36(3,4)5)34(50)58-37(6,7)8/h14-18,21,23-24,26,29H,12-13,19-20H2,1-11H3/t23-,24+,26-,29-/m1/s1
• InChIKey: IUGAYSZNVHEOOR-KDJXNGHWSA-N
• XLogP: 6.84
• TPSA: 206.03 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.31
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate?

The IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate (CID 134326671) is diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate.

What is the SMILES notation for diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate?

The canonical SMILES for diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate is CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate?

The InChIKey is IUGAYSZNVHEOOR-KDJXNGHWSA-N. The full InChI is InChI=1S/C39H51ClFN5O13/c1-12-52-30(47)39(31(48)53-13-2,19-22-17-15-14-16-18-22)54-20-23-26(56-35(51)59-38(9,10)11)24(41)29(55-23)45-21-42-25-27(45)43-32(40)44-28(25)46(33(49)57-36(3,4)5)34(50)58-37(6,7)8/h14-18,21,23-24,26,29H,12-13,19-20H2,1-11H3/t23-,24+,26-,29-/m1/s1.

What are the key properties of diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate?

diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate has a molecular weight of 852.31 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 134326671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).