(1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione

C28H36FN6O9P — CID 72704580

About (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione

(1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione (PubChem CID 72704580) has the molecular formula C28H36FN6O9P and a molecular weight of 650.60 g/mol. Its IUPAC name is (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione.

Molecular Properties

• Compound Name: (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione
• PubChem CID: 72704580
• Molecular Formula: C28H36FN6O9P
• Molecular Weight: 650.60 g/mol
• Exact Mass: 650.23
• IUPAC Name: (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione
• SMILES: CC(C)C[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(ncnc43)NC(=O)CCCCCOC1=O)[C@@](O)(F)[C@@H]2O
• InChI: InChI=1S/C28H36FN6O9P/c1-17(2)13-19-26(38)41-12-8-4-7-11-21(36)33-24-22-25(31-15-30-24)35(16-32-22)27-28(29,39)23(37)20(43-27)14-42-45(40,34-19)44-18-9-5-3-6-10-18/h3,5-6,9-10,15-17,19-20,23,27,37,39H,4,7-8,11-14H2,1-2H3,(H,34,40)(H,30,31,33,36)/t19-,20-,23-,27-,28-,45?/m1/s1
• InChIKey: LIJSNVXRGOKEDV-KVNMPSMMSA-N
• XLogP: 3.01
• TPSA: 196.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.60
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione?

The IUPAC name of (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione (CID 72704580) is (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione.

What is the SMILES notation for (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione?

The canonical SMILES for (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione is CC(C)C[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(ncnc43)NC(=O)CCCCCOC1=O)[C@@](O)(F)[C@@H]2O.

What is the InChIKey of (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione?

The InChIKey is LIJSNVXRGOKEDV-KVNMPSMMSA-N. The full InChI is InChI=1S/C28H36FN6O9P/c1-17(2)13-19-26(38)41-12-8-4-7-11-21(36)33-24-22-25(31-15-30-24)35(16-32-22)27-28(29,39)23(37)20(43-27)14-42-45(40,34-19)44-18-9-5-3-6-10-18/h3,5-6,9-10,15-17,19-20,23,27,37,39H,4,7-8,11-14H2,1-2H3,(H,34,40)(H,30,31,33,36)/t19-,20-,23-,27-,28-,45?/m1/s1.

What are the key properties of (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione?

(1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione has a molecular weight of 650.60 g/mol, XLogP of 3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione is sourced from PubChem (CID 72704580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).