diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate

C25H32ClN5O8 — CID 146406490

About diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate

diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate (PubChem CID 146406490) has the molecular formula C25H32ClN5O8 and a molecular weight of 566.01 g/mol. Its IUPAC name is diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate
• PubChem CID: 146406490
• Molecular Formula: C25H32ClN5O8
• Molecular Weight: 566.01 g/mol
• Exact Mass: 565.19
• IUPAC Name: diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate
• SMILES: CCOC(=O)C(Cc1ccccc1)(OC[C@H](CO)O[C@H]([C@@H](C)O)n1cnc2c(N)nc(Cl)nc21)C(=O)OCC
• InChI: InChI=1S/C25H32ClN5O8/c1-4-36-22(34)25(23(35)37-5-2,11-16-9-7-6-8-10-16)38-13-17(12-32)39-21(15(3)33)31-14-28-18-19(27)29-24(26)30-20(18)31/h6-10,14-15,17,21,32-33H,4-5,11-13H2,1-3H3,(H2,27,29,30)/t15-,17+,21-/m1/s1
• InChIKey: CGIMUEXBARCOCG-LDBYXDLTSA-N
• XLogP: 1.44
• TPSA: 181.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.01
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate?

The IUPAC name of diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate (CID 146406490) is diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate.

What is the SMILES notation for diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate?

The canonical SMILES for diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate is CCOC(=O)C(Cc1ccccc1)(OC[C@H](CO)O[C@H]([C@@H](C)O)n1cnc2c(N)nc(Cl)nc21)C(=O)OCC.

What is the InChIKey of diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate?

The InChIKey is CGIMUEXBARCOCG-LDBYXDLTSA-N. The full InChI is InChI=1S/C25H32ClN5O8/c1-4-36-22(34)25(23(35)37-5-2,11-16-9-7-6-8-10-16)38-13-17(12-32)39-21(15(3)33)31-14-28-18-19(27)29-24(26)30-20(18)31/h6-10,14-15,17,21,32-33H,4-5,11-13H2,1-3H3,(H2,27,29,30)/t15-,17+,21-/m1/s1.

What are the key properties of diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate?

diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate has a molecular weight of 566.01 g/mol, XLogP of 1.44, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate is sourced from PubChem (CID 146406490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).