methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate

C56H64N12O20 — CID 56666048

About methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate

methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 56666048) has the molecular formula C56H64N12O20 and a molecular weight of 1225.19 g/mol. Its IUPAC name is methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate
• PubChem CID: 56666048
• Molecular Formula: C56H64N12O20
• Molecular Weight: 1225.19 g/mol
• Exact Mass: 1224.44
• IUPAC Name: methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate
• SMILES: CCOC1CC2(C[C@H]3O[C@@H](n4cnc5c(NC(=O)OCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)OC1(C(=O)OC)C(=O)N2C.CCOC1C[C@@]2(C[C@H]3O[C@@H](n4cnc5c(NC(=O)OCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)OC1(C(=O)OC)C(=O)N2C
• InChI: InChI=1S/2C28H32N6O10/c2*1-4-41-17-11-27(33(2)24(37)28(17,44-27)25(38)40-3)10-16-19(35)20(36)23(43-16)34-14-31-18-21(29-13-30-22(18)34)32-26(39)42-12-15-8-6-5-7-9-15/h2*5-9,13-14,16-17,19-20,23,35-36H,4,10-12H2,1-3H3,(H,29,30,32,39)/t16-,17?,19-,20-,23-,27?,28?;16-,17?,19-,20-,23-,27-,28?/m11/s1
• InChIKey: QKPBPTJIFGVMLL-CVMWSXBVSA-N
• XLogP: 0.98
• TPSA: 393.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.19
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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 methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate?

The IUPAC name of methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate (CID 56666048) is methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate.

What is the SMILES notation for methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate?

The canonical SMILES for methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate is CCOC1CC2(C[C@H]3O[C@@H](n4cnc5c(NC(=O)OCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)OC1(C(=O)OC)C(=O)N2C.CCOC1C[C@@]2(C[C@H]3O[C@@H](n4cnc5c(NC(=O)OCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)OC1(C(=O)OC)C(=O)N2C.

What is the InChIKey of methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate?

The InChIKey is QKPBPTJIFGVMLL-CVMWSXBVSA-N. The full InChI is InChI=1S/2C28H32N6O10/c2*1-4-41-17-11-27(33(2)24(37)28(17,44-27)25(38)40-3)10-16-19(35)20(36)23(43-16)34-14-31-18-21(29-13-30-22(18)34)32-26(39)42-12-15-8-6-5-7-9-15/h2*5-9,13-14,16-17,19-20,23,35-36H,4,10-12H2,1-3H3,(H,29,30,32,39)/t16-,17?,19-,20-,23-,27?,28?;16-,17?,19-,20-,23-,27-,28?/m11/s1.

What are the key properties of methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate?

methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 1225.19 g/mol, XLogP of 0.98, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 56666048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).