benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate

C22H27F2N4O10P — CID 171355043

About benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate (PubChem CID 171355043) has the molecular formula C22H27F2N4O10P and a molecular weight of 576.45 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate
• PubChem CID: 171355043
• Molecular Formula: C22H27F2N4O10P
• Molecular Weight: 576.45 g/mol
• Exact Mass: 576.14
• IUPAC Name: benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate
• SMILES: COC(=O)COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C22H27F2N4O10P/c1-13(19(31)35-10-14-6-4-3-5-7-14)27-39(33,37-12-17(29)34-2)36-11-15-18(30)22(23,24)20(38-15)28-9-8-16(25)26-21(28)32/h3-9,13,15,18,20,30H,10-12H2,1-2H3,(H,27,33)(H2,25,26,32)/t13-,15+,18+,20+,39?/m0/s1
• InChIKey: KWGVSYUVDDKLKQ-BDIGAZSHSA-N
• XLogP: 0.75
• TPSA: 190.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	0.75
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 benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate (CID 171355043) is benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate is COC(=O)COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate?

The InChIKey is KWGVSYUVDDKLKQ-BDIGAZSHSA-N. The full InChI is InChI=1S/C22H27F2N4O10P/c1-13(19(31)35-10-14-6-4-3-5-7-14)27-39(33,37-12-17(29)34-2)36-11-15-18(30)22(23,24)20(38-15)28-9-8-16(25)26-21(28)32/h3-9,13,15,18,20,30H,10-12H2,1-2H3,(H,27,33)(H2,25,26,32)/t13-,15+,18+,20+,39?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate has a molecular weight of 576.45 g/mol, XLogP of 0.75, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 171355043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).