4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide

C23H24FN7O10P2S2 — CID 155457048

About 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide

4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide (PubChem CID 155457048) has the molecular formula C23H24FN7O10P2S2 and a molecular weight of 703.56 g/mol. Its IUPAC name is 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide
• PubChem CID: 155457048
• Molecular Formula: C23H24FN7O10P2S2
• Molecular Weight: 703.56 g/mol
• Exact Mass: 703.05
• IUPAC Name: 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide
• SMILES: NC(=O)c1cc([C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c5ncn5cncc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)ccn1
• InChI: InChI=1S/C23H24FN7O10P2S2/c24-15-19-14(39-23(15)31-9-28-16-12-4-26-7-30(12)8-29-22(16)31)6-37-43(35,45)41-20-17(32)13(5-36-42(34,44)40-19)38-18(20)10-1-2-27-11(3-10)21(25)33/h1-4,7-9,13-15,17-20,23,32H,5-6H2,(H2,25,33)(H,34,44)(H,35,45)/t13-,14-,15-,17-,18+,19-,20-,23-,42?,43?/m1/s1
• InChIKey: VEDIFCVTBGKNNF-ZGEIDJQESA-N
• XLogP: 1.38
• TPSA: 216.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.56
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide (CID 155457048) is 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide is NC(=O)c1cc([C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c5ncn5cncc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)ccn1.

What is the InChIKey of 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide?

The InChIKey is VEDIFCVTBGKNNF-ZGEIDJQESA-N. The full InChI is InChI=1S/C23H24FN7O10P2S2/c24-15-19-14(39-23(15)31-9-28-16-12-4-26-7-30(12)8-29-22(16)31)6-37-43(35,45)41-20-17(32)13(5-36-42(34,44)40-19)38-18(20)10-1-2-27-11(3-10)21(25)33/h1-4,7-9,13-15,17-20,23,32H,5-6H2,(H2,25,33)(H,34,44)(H,35,45)/t13-,14-,15-,17-,18+,19-,20-,23-,42?,43?/m1/s1.

What are the key properties of 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide?

4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide has a molecular weight of 703.56 g/mol, XLogP of 1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,6R,8R,9R,10R,15R,17S,18R)-9-fluoro-12,18-dihydroxy-8-imidazo[5,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155457048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).