1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C88H94F5I5N20O14 — CID 159591277

About 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide

1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 159591277) has the molecular formula C88H94F5I5N20O14 and a molecular weight of 2385.36 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• PubChem CID: 159591277
• Molecular Formula: C88H94F5I5N20O14
• Molecular Weight: 2385.36 g/mol
• Exact Mass: 2384.24
• IUPAC Name: 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• SMILES: CC(O)[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC(O)[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(O)[C@H]1O[C@@H](n2cc(I)c3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.C[C@@H]1[C@@H](C=O)O[C@@H](n2cc(I)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.C[C@@H]1[C@@H](CO)O[C@@H](n2cc(I)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F
• InChI: InChI=1S/C21H22FIN4O3.C20H20FIN4O3.C20H18FIN4O3.C14H18FIN4O2.C13H16FIN4O3/c1-11-16(12(2)28)30-20(21(11,3)22)27-9-14(23)15-17(24-10-25-18(15)27)26-19(29)13-7-5-4-6-8-13;2*1-11-14(9-27)29-19(20(11,2)21)26-8-13(22)15-16(23-10-24-17(15)26)25-18(28)12-6-4-3-5-7-12;1-6-10(7(2)21)22-13(14(6,3)15)20-4-8(16)9-11(17)18-5-19-12(9)20;1-5(20)8-9(21)13(2,14)12(22-8)19-3-6(15)7-10(16)17-4-18-11(7)19/h4-12,16,20,28H,1-3H3,(H,24,25,26,29);3-8,10-11,14,19,27H,9H2,1-2H3,(H,23,24,25,28);3-11,14,19H,1-2H3,(H,23,24,25,28);4-7,10,13,21H,1-3H3,(H2,17,18,19);3-5,8-9,12,20-21H,1-2H3,(H2,16,17,18)/t11-,12?,16+,20-,21-;2*11-,14-,19-,20-;6-,7?,10+,13-,14-;5?,8-,9-,12-,13-/m11111/s1
• InChIKey: MKGRPUGKJLSEDL-NBIDQPPASA-N
• XLogP: 14.47
• TPSA: 457.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2385.36
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The IUPAC name of 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 159591277) is 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide is CC(O)[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@](C)(F)[C@@H]1C.CC(O)[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(O)[C@H]1O[C@@H](n2cc(I)c3c(NC(=O)c4ccccc4)ncnc32)[C@](C)(F)[C@@H]1C.C[C@@H]1[C@@H](C=O)O[C@@H](n2cc(I)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.C[C@@H]1[C@@H](CO)O[C@@H](n2cc(I)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.

What is the InChIKey of 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The InChIKey is MKGRPUGKJLSEDL-NBIDQPPASA-N. The full InChI is InChI=1S/C21H22FIN4O3.C20H20FIN4O3.C20H18FIN4O3.C14H18FIN4O2.C13H16FIN4O3/c1-11-16(12(2)28)30-20(21(11,3)22)27-9-14(23)15-17(24-10-25-18(15)27)26-19(29)13-7-5-4-6-8-13;2*1-11-14(9-27)29-19(20(11,2)21)26-8-13(22)15-16(23-10-24-17(15)26)25-18(28)12-6-4-3-5-7-12;1-6-10(7(2)21)22-13(14(6,3)15)20-4-8(16)9-11(17)18-5-19-12(9)20;1-5(20)8-9(21)13(2,14)12(22-8)19-3-6(15)7-10(16)17-4-18-11(7)19/h4-12,16,20,28H,1-3H3,(H,24,25,26,29);3-8,10-11,14,19,27H,9H2,1-2H3,(H,23,24,25,28);3-11,14,19H,1-2H3,(H,23,24,25,28);4-7,10,13,21H,1-3H3,(H2,17,18,19);3-5,8-9,12,20-21H,1-2H3,(H2,16,17,18)/t11-,12?,16+,20-,21-;2*11-,14-,19-,20-;6-,7?,10+,13-,14-;5?,8-,9-,12-,13-/m11111/s1.

What are the key properties of 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 2385.36 g/mol, XLogP of 14.47, 16 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol;(2R,3R,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(1-hydroxyethyl)-4-methyloxolan-3-ol;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(1-hydroxyethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide;N-[7-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 159591277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).