benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate

C26H30FN4O7PS — CID 140806657

About benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 140806657) has the molecular formula C26H30FN4O7PS and a molecular weight of 592.59 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 140806657
• Molecular Formula: C26H30FN4O7PS
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.16
• IUPAC Name: benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• SMILES: Cc1ccc(OP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@H]2S[C@@H](n3ccc(N)nc3=O)[C@@H](F)[C@@H]2O)cc1
• InChI: InChI=1S/C26H30FN4O7PS/c1-16-8-10-19(11-9-16)38-39(35,30-17(2)25(33)36-14-18-6-4-3-5-7-18)37-15-20-23(32)22(27)24(40-20)31-13-12-21(28)29-26(31)34/h3-13,17,20,22-24,32H,14-15H2,1-2H3,(H,30,35)(H2,28,29,34)/t17-,20+,22-,23+,24+,39?/m0/s1
• InChIKey: IQPSYFPUCCQERO-PRCFOFCYSA-N
• XLogP: 3.37
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (CID 140806657) is benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is Cc1ccc(OP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@H]2S[C@@H](n3ccc(N)nc3=O)[C@@H](F)[C@@H]2O)cc1.

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

The InChIKey is IQPSYFPUCCQERO-PRCFOFCYSA-N. The full InChI is InChI=1S/C26H30FN4O7PS/c1-16-8-10-19(11-9-16)38-39(35,30-17(2)25(33)36-14-18-6-4-3-5-7-18)37-15-20-23(32)22(27)24(40-20)31-13-12-21(28)29-26(31)34/h3-13,17,20,22-24,32H,14-15H2,1-2H3,(H,30,35)(H2,28,29,34)/t17-,20+,22-,23+,24+,39?/m0/s1.

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

benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 592.59 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 140806657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).