diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate

C24H27ClN8O7 — CID 135182333

About diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate

diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate (PubChem CID 135182333) has the molecular formula C24H27ClN8O7 and a molecular weight of 574.98 g/mol. Its IUPAC name is diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
• PubChem CID: 135182333
• Molecular Formula: C24H27ClN8O7
• Molecular Weight: 574.98 g/mol
• Exact Mass: 574.17
• IUPAC Name: diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
• SMILES: CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)C1N=[N+]=[N-])C(=O)OCC
• InChI: InChI=1S/C24H27ClN8O7/c1-3-37-21(35)24(22(36)38-4-2,10-13-8-6-5-7-9-13)39-11-14-15(31-32-27)17(34)20(40-14)33-12-28-16-18(26)29-23(25)30-19(16)33/h5-9,12,14-15,17,20,34H,3-4,10-11H2,1-2H3,(H2,26,29,30)/t14-,15?,17-,20-/m1/s1
• InChIKey: RKELIQOEGIPWSA-JXAPAVNMSA-N
• XLogP: 2.12
• TPSA: 209.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.98
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate (CID 135182333) is diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate.

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

The canonical SMILES for diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate is CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)C1N=[N+]=[N-])C(=O)OCC.

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

The InChIKey is RKELIQOEGIPWSA-JXAPAVNMSA-N. The full InChI is InChI=1S/C24H27ClN8O7/c1-3-37-21(35)24(22(36)38-4-2,10-13-8-6-5-7-9-13)39-11-14-15(31-32-27)17(34)20(40-14)33-12-28-16-18(26)29-23(25)30-19(16)33/h5-9,12,14-15,17,20,34H,3-4,10-11H2,1-2H3,(H2,26,29,30)/t14-,15?,17-,20-/m1/s1.

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

diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate has a molecular weight of 574.98 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate is sourced from PubChem (CID 135182333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).