ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate

C28H28Cl2N4O8 — CID 153379371

About ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate

ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate (PubChem CID 153379371) has the molecular formula C28H28Cl2N4O8 and a molecular weight of 619.46 g/mol. Its IUPAC name is ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate
• PubChem CID: 153379371
• Molecular Formula: C28H28Cl2N4O8
• Molecular Weight: 619.46 g/mol
• Exact Mass: 618.13
• IUPAC Name: ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate
• SMILES: C#C[C@@]1(OC(C)=O)[C@@H](COC(C)(Cc2ccccc2)C(=O)OCC)O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H28Cl2N4O8/c1-6-28(42-17(4)36)19(14-39-27(5,25(37)38-7-2)13-18-11-9-8-10-12-18)41-24(21(28)40-16(3)35)34-15-31-20-22(29)32-26(30)33-23(20)34/h1,8-12,15,19,21,24H,7,13-14H2,2-5H3/t19-,21+,24-,27?,28-/m1/s1
• InChIKey: KQROGXKBLJANIK-SOEBTTKHSA-N
• XLogP: 3.48
• TPSA: 140.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.46
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate?

The IUPAC name of ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate (CID 153379371) is ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate.

What is the SMILES notation for ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate?

The canonical SMILES for ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate is C#C[C@@]1(OC(C)=O)[C@@H](COC(C)(Cc2ccccc2)C(=O)OCC)O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H]1OC(C)=O.

What is the InChIKey of ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate?

The InChIKey is KQROGXKBLJANIK-SOEBTTKHSA-N. The full InChI is InChI=1S/C28H28Cl2N4O8/c1-6-28(42-17(4)36)19(14-39-27(5,25(37)38-7-2)13-18-11-9-8-10-12-18)41-24(21(28)40-16(3)35)34-15-31-20-22(29)32-26(30)33-23(20)34/h1,8-12,15,19,21,24H,7,13-14H2,2-5H3/t19-,21+,24-,27?,28-/m1/s1.

What are the key properties of ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate?

ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate has a molecular weight of 619.46 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 153379371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).