propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H38FN4O9P — CID 162228010

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 162228010) has the molecular formula C27H38FN4O9P and a molecular weight of 612.59 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 162228010
• Molecular Formula: C27H38FN4O9P
• Molecular Weight: 612.59 g/mol
• Exact Mass: 612.24
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(CC(=O)CN(C)C)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C27H38FN4O9P/c1-17(2)39-24(35)18(3)30-42(37,41-21-10-8-7-9-11-21)38-16-22-23(34)27(4,28)25(40-22)32-13-12-19(29-26(32)36)14-20(33)15-31(5)6/h7-13,17-18,22-23,25,34H,14-16H2,1-6H3,(H,30,37)/t18-,22+,23+,25+,27+,42+/m0/s1
• InChIKey: ISOYIILOWTUJTK-FAOMJYJCSA-N
• XLogP: 2.04
• TPSA: 158.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 162228010) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(CC(=O)CN(C)C)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ISOYIILOWTUJTK-FAOMJYJCSA-N. The full InChI is InChI=1S/C27H38FN4O9P/c1-17(2)39-24(35)18(3)30-42(37,41-21-10-8-7-9-11-21)38-16-22-23(34)27(4,28)25(40-22)32-13-12-19(29-26(32)36)14-20(33)15-31(5)6/h7-13,17-18,22-23,25,34H,14-16H2,1-6H3,(H,30,37)/t18-,22+,23+,25+,27+,42+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 612.59 g/mol, XLogP of 2.04, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-[3-(dimethylamino)-2-oxopropyl]-2-oxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162228010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).