(E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol

C31H27FI2N5O3P — CID 130283626

About (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol

(E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol (PubChem CID 130283626) has the molecular formula C31H27FI2N5O3P and a molecular weight of 821.37 g/mol. Its IUPAC name is (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol.

Molecular Properties

• Compound Name: (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol
• PubChem CID: 130283626
• Molecular Formula: C31H27FI2N5O3P
• Molecular Weight: 821.37 g/mol
• Exact Mass: 820.99
• IUPAC Name: (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol
• SMILES: C/C(I)=C(\O)COC1O[C@@H](n2cnc3c(N=P(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C(F)[C@@H]1I
• InChI: InChI=1S/C31H27FI2N5O3P/c1-20(33)24(40)17-41-31-26(34)25(32)30(42-31)39-19-37-27-28(35-18-36-29(27)39)38-43(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18-19,25-26,30-31,40H,17H2,1H3/b24-20+/t25?,26-,30+,31?/m0/s1
• InChIKey: ROTNYGJMVWRBMW-ZZEPKHRSSA-N
• XLogP: 6.87
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.37
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol?

The IUPAC name of (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol (CID 130283626) is (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol.

What is the SMILES notation for (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol?

The canonical SMILES for (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol is C/C(I)=C(\O)COC1O[C@@H](n2cnc3c(N=P(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C(F)[C@@H]1I.

What is the InChIKey of (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol?

The InChIKey is ROTNYGJMVWRBMW-ZZEPKHRSSA-N. The full InChI is InChI=1S/C31H27FI2N5O3P/c1-20(33)24(40)17-41-31-26(34)25(32)30(42-31)39-19-37-27-28(35-18-36-29(27)39)38-43(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18-19,25-26,30-31,40H,17H2,1H3/b24-20+/t25?,26-,30+,31?/m0/s1.

What are the key properties of (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol?

(E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol has a molecular weight of 821.37 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol is sourced from PubChem (CID 130283626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).