2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide

C21H26N10O4 — CID 71576432

About 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide

2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide (PubChem CID 71576432) has the molecular formula C21H26N10O4 and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
• PubChem CID: 71576432
• Molecular Formula: C21H26N10O4
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.21
• IUPAC Name: 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
• SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)C(N)Cc2ccc(N=[N+]=[N-])cc2)[C@H]1O
• InChI: InChI=1S/C21H26N10O4/c1-30(2)18-16-19(25-9-24-18)31(10-26-16)21-17(33)15(14(8-32)35-21)27-20(34)13(22)7-11-3-5-12(6-4-11)28-29-23/h3-6,9-10,13-15,17,21,32-33H,7-8,22H2,1-2H3,(H,27,34)/t13?,14-,15-,17-,21-/m1/s1
• InChIKey: CJEWMVCPQUAUKL-CBNVFQGSSA-N
• XLogP: 0.14
• TPSA: 200.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide?

The IUPAC name of 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide (CID 71576432) is 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide.

What is the SMILES notation for 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide?

The canonical SMILES for 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)C(N)Cc2ccc(N=[N+]=[N-])cc2)[C@H]1O.

What is the InChIKey of 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide?

The InChIKey is CJEWMVCPQUAUKL-CBNVFQGSSA-N. The full InChI is InChI=1S/C21H26N10O4/c1-30(2)18-16-19(25-9-24-18)31(10-26-16)21-17(33)15(14(8-32)35-21)27-20(34)13(22)7-11-3-5-12(6-4-11)28-29-23/h3-6,9-10,13-15,17,21,32-33H,7-8,22H2,1-2H3,(H,27,34)/t13?,14-,15-,17-,21-/m1/s1.

What are the key properties of 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide?

2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide has a molecular weight of 482.51 g/mol, XLogP of 0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide is sourced from PubChem (CID 71576432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).