[(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate

C16H18FN5O7 — CID 22869876

About [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate

[(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate (PubChem CID 22869876) has the molecular formula C16H18FN5O7 and a molecular weight of 411.35 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate
• PubChem CID: 22869876
• Molecular Formula: C16H18FN5O7
• Molecular Weight: 411.35 g/mol
• Exact Mass: 411.12
• IUPAC Name: [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(Nc2nc(F)nc3nc[nH]c23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C16H18FN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)20-14-10-13(19-5-18-10)21-16(17)22-14/h5,9,11-12,15H,4H2,1-3H3,(H2,18,19,20,21,22)/t9-,11-,12+,15?/m1/s1
• InChIKey: NTYCNKQYLPWYHU-JURLDLKRSA-N
• XLogP: 0.06
• TPSA: 154.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.35
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate (CID 22869876) is [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Nc2nc(F)nc3nc[nH]c23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate?

The InChIKey is NTYCNKQYLPWYHU-JURLDLKRSA-N. The full InChI is InChI=1S/C16H18FN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)20-14-10-13(19-5-18-10)21-16(17)22-14/h5,9,11-12,15H,4H2,1-3H3,(H2,18,19,20,21,22)/t9-,11-,12+,15?/m1/s1.

What are the key properties of [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate?

[(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate has a molecular weight of 411.35 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22869876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).