(3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol

C22H27N8O6P — CID 25152738

About (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol

(3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol (PubChem CID 25152738) has the molecular formula C22H27N8O6P and a molecular weight of 530.48 g/mol. Its IUPAC name is (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol
• PubChem CID: 25152738
• Molecular Formula: C22H27N8O6P
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.18
• IUPAC Name: (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol
• SMILES: CCOP(=O)(/C=C/C1(N=[N+]=[N-])O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)OCC
• InChI: InChI=1S/C22H27N8O6P/c1-3-34-37(33,35-4-2)11-10-22(28-29-23)18(32)17(31)21(36-22)30-14-27-16-19(25-13-26-20(16)30)24-12-15-8-6-5-7-9-15/h5-11,13-14,17-18,21,31-32H,3-4,12H2,1-2H3,(H,24,25,26)/b11-10+/t17-,18+,21-,22?/m1/s1
• InChIKey: OFPCCQYSPRBPTF-ANZSSATQSA-N
• XLogP: 3.48
• TPSA: 189.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol?

The IUPAC name of (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol (CID 25152738) is (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol.

What is the SMILES notation for (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol?

The canonical SMILES for (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol is CCOP(=O)(/C=C/C1(N=[N+]=[N-])O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)OCC.

What is the InChIKey of (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol?

The InChIKey is OFPCCQYSPRBPTF-ANZSSATQSA-N. The full InChI is InChI=1S/C22H27N8O6P/c1-3-34-37(33,35-4-2)11-10-22(28-29-23)18(32)17(31)21(36-22)30-14-27-16-19(25-13-26-20(16)30)24-12-15-8-6-5-7-9-15/h5-11,13-14,17-18,21,31-32H,3-4,12H2,1-2H3,(H,24,25,26)/b11-10+/t17-,18+,21-,22?/m1/s1.

What are the key properties of (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol?

(3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol has a molecular weight of 530.48 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol is sourced from PubChem (CID 25152738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).