propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate

C29H41FN7O9P — CID 134221366

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 134221366) has the molecular formula C29H41FN7O9P and a molecular weight of 681.66 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 134221366
• Molecular Formula: C29H41FN7O9P
• Molecular Weight: 681.66 g/mol
• Exact Mass: 681.27
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
• SMILES: COC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C29H41FN7O9P/c1-16(2)44-26(40)17(3)35-47(41,46-19-11-9-8-10-18(19)12-13-21(38)42-7)43-14-20-23(39)29(4,30)27(45-20)37-15-32-22-24(36(5)6)33-28(31)34-25(22)37/h8-11,15-17,20,23,27,39H,12-14H2,1-7H3,(H,35,41)(H2,31,33,34)/t17-,20+,23+,27+,29+,47?/m0/s1
• InChIKey: SBPSNEKITCWWKE-PLGCORAASA-N
• XLogP: 2.70
• TPSA: 202.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate (CID 134221366) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate is COC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@](C)(F)[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is SBPSNEKITCWWKE-PLGCORAASA-N. The full InChI is InChI=1S/C29H41FN7O9P/c1-16(2)44-26(40)17(3)35-47(41,46-19-11-9-8-10-18(19)12-13-21(38)42-7)43-14-20-23(39)29(4,30)27(45-20)37-15-32-22-24(36(5)6)33-28(31)34-25(22)37/h8-11,15-17,20,23,27,39H,12-14H2,1-7H3,(H,35,41)(H2,31,33,34)/t17-,20+,23+,27+,29+,47?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 681.66 g/mol, XLogP of 2.70, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 134221366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).