diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate

C27H28N6O8 — CID 146276545

About diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate

diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate (PubChem CID 146276545) has the molecular formula C27H28N6O8 and a molecular weight of 564.56 g/mol. Its IUPAC name is diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
• PubChem CID: 146276545
• Molecular Formula: C27H28N6O8
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.20
• IUPAC Name: diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@@H]1O
• InChI: InChI=1S/C27H28N6O8/c1-4-26(37)17(41-23(20(26)34)33-15-30-19-21(29)31-18(13-28)32-22(19)33)14-40-27(24(35)38-5-2,25(36)39-6-3)12-16-10-8-7-9-11-16/h1,7-11,15,17,20,23,34,37H,5-6,12,14H2,2-3H3,(H2,29,31,32)/t17-,20+,23-,26-/m1/s1
• InChIKey: GIMPJWMHHRYKIH-WKDZWADYSA-N
• XLogP: 0.03
• TPSA: 204.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?

The IUPAC name of diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate (CID 146276545) is diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate.

What is the SMILES notation for diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?

The canonical SMILES for diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@@H]1O.

What is the InChIKey of diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?

The InChIKey is GIMPJWMHHRYKIH-WKDZWADYSA-N. The full InChI is InChI=1S/C27H28N6O8/c1-4-26(37)17(41-23(20(26)34)33-15-30-19-21(29)31-18(13-28)32-22(19)33)14-40-27(24(35)38-5-2,25(36)39-6-3)12-16-10-8-7-9-11-16/h1,7-11,15,17,20,23,34,37H,5-6,12,14H2,2-3H3,(H2,29,31,32)/t17-,20+,23-,26-/m1/s1.

What are the key properties of diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?

diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate has a molecular weight of 564.56 g/mol, XLogP of 0.03, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate is sourced from PubChem (CID 146276545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).