(1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one

C30H41FN5O9P — CID 72704372

About (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one

(1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one (PubChem CID 72704372) has the molecular formula C30H41FN5O9P and a molecular weight of 665.66 g/mol. Its IUPAC name is (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one.

Molecular Properties

• Compound Name: (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one
• PubChem CID: 72704372
• Molecular Formula: C30H41FN5O9P
• Molecular Weight: 665.66 g/mol
• Exact Mass: 665.26
• IUPAC Name: (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one
• SMILES: CC(C)C[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(ncnc43)OCCCCCCCCOC1=O)[C@@](O)(F)[C@@H]2O
• InChI: InChI=1S/C30H41FN5O9P/c1-20(2)16-22-28(38)42-15-11-6-4-3-5-10-14-41-27-24-26(32-18-33-27)36(19-34-24)29-30(31,39)25(37)23(44-29)17-43-46(40,35-22)45-21-12-8-7-9-13-21/h7-9,12-13,18-20,22-23,25,29,37,39H,3-6,10-11,14-17H2,1-2H3,(H,35,40)/t22-,23-,25-,29-,30-,46?/m1/s1
• InChIKey: ABKKEUTWXPKJNG-UZNMEYSYSA-N
• XLogP: 4.23
• TPSA: 176.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.66
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
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,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one?

The IUPAC name of (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one (CID 72704372) is (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one.

What is the SMILES notation for (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one?

The canonical SMILES for (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one is CC(C)C[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(ncnc43)OCCCCCCCCOC1=O)[C@@](O)(F)[C@@H]2O.

What is the InChIKey of (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one?

The InChIKey is ABKKEUTWXPKJNG-UZNMEYSYSA-N. The full InChI is InChI=1S/C30H41FN5O9P/c1-20(2)16-22-28(38)42-15-11-6-4-3-5-10-14-41-27-24-26(32-18-33-27)36(19-34-24)29-30(31,39)25(37)23(44-29)17-43-46(40,35-22)45-21-12-8-7-9-13-21/h7-9,12-13,18-20,22-23,25,29,37,39H,3-6,10-11,14-17H2,1-2H3,(H,35,40)/t22-,23-,25-,29-,30-,46?/m1/s1.

What are the key properties of (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one?

(1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one has a molecular weight of 665.66 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one is sourced from PubChem (CID 72704372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).