6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine

C31H28FN7O4 — CID 54489761

About 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine

6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine (PubChem CID 54489761) has the molecular formula C31H28FN7O4 and a molecular weight of 581.61 g/mol. Its IUPAC name is 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine.

Molecular Properties

• Compound Name: 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine
• PubChem CID: 54489761
• Molecular Formula: C31H28FN7O4
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.22
• IUPAC Name: 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine
• SMILES: [N-]=[N+]=Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C31H28FN7O4/c32-31-35-28(37-38-33)25-29(36-31)39(20-34-25)30-27(42-18-23-14-8-3-9-15-23)26(41-17-22-12-6-2-7-13-22)24(43-30)19-40-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2/t24-,26-,27+,30-/m1/s1
• InChIKey: XUWMXIVIPBQSLJ-JVYBIVSJSA-N
• XLogP: 6.19
• TPSA: 129.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine?

The IUPAC name of 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine (CID 54489761) is 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine.

What is the SMILES notation for 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine?

The canonical SMILES for 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine is [N-]=[N+]=Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine?

The InChIKey is XUWMXIVIPBQSLJ-JVYBIVSJSA-N. The full InChI is InChI=1S/C31H28FN7O4/c32-31-35-28(37-38-33)25-29(36-31)39(20-34-25)30-27(42-18-23-14-8-3-9-15-23)26(41-17-22-12-6-2-7-13-22)24(43-30)19-40-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2/t24-,26-,27+,30-/m1/s1.

What are the key properties of 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine?

6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine has a molecular weight of 581.61 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine is sourced from PubChem (CID 54489761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).