propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H36FN4O10P — CID 163707536

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-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-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163707536) has the molecular formula C25H36FN4O10P and a molecular weight of 602.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-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-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 163707536
• Molecular Formula: C25H36FN4O10P
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)NC1=NC(O)N([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)C=C1
• InChI: InChI=1S/C25H36FN4O10P/c1-6-36-24(34)28-19-12-13-30(23(33)27-19)22-25(5,26)20(31)18(39-22)14-37-41(35,40-17-10-8-7-9-11-17)29-16(4)21(32)38-15(2)3/h7-13,15-16,18,20,22-23,31,33H,6,14H2,1-5H3,(H,29,35)(H,27,28,34)/t16-,18+,20+,22+,23?,25+,41-/m0/s1
• InChIKey: KGJFADFTZMLBNF-SPWWESLFSA-N
• XLogP: 2.18
• TPSA: 177.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
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-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-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-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163707536) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-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-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-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-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)NC1=NC(O)N([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)C=C1.

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

The InChIKey is KGJFADFTZMLBNF-SPWWESLFSA-N. The full InChI is InChI=1S/C25H36FN4O10P/c1-6-36-24(34)28-19-12-13-30(23(33)27-19)22-25(5,26)20(31)18(39-22)14-37-41(35,40-17-10-8-7-9-11-17)29-16(4)21(32)38-15(2)3/h7-13,15-16,18,20,22-23,31,33H,6,14H2,1-5H3,(H,29,35)(H,27,28,34)/t16-,18+,20+,22+,23?,25+,41-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-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-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 602.55 g/mol, XLogP of 2.18, 11 rotatable bonds, 4 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-(ethoxycarbonylamino)-2-hydroxy-2H-pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163707536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).