1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

C31H37F2N4O10P — CID 127028825

About 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (PubChem CID 127028825) has the molecular formula C31H37F2N4O10P and a molecular weight of 694.63 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• PubChem CID: 127028825
• Molecular Formula: C31H37F2N4O10P
• Molecular Weight: 694.63 g/mol
• Exact Mass: 694.22
• IUPAC Name: 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• SMILES: CC(C)CCOC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H37F2N4O10P/c1-20(2)14-16-43-26(38)17-23(28(40)44-18-21-9-5-3-6-10-21)36-48(42,47-22-11-7-4-8-12-22)45-19-24-27(39)31(32,33)29(46-24)37-15-13-25(34)35-30(37)41/h3-13,15,20,23-24,27,29,39H,14,16-19H2,1-2H3,(H,36,42)(H2,34,35,41)/t23-,24+,27+,29+,48?/m0/s1
• InChIKey: KVCCCBQMQXHNJL-KLSNLWCXSA-N
• XLogP: 3.60
• TPSA: 190.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.63
LogP ≤ 5	3.60
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 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The IUPAC name of 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (CID 127028825) is 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

What is the SMILES notation for 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The canonical SMILES for 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is CC(C)CCOC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The InChIKey is KVCCCBQMQXHNJL-KLSNLWCXSA-N. The full InChI is InChI=1S/C31H37F2N4O10P/c1-20(2)14-16-43-26(38)17-23(28(40)44-18-21-9-5-3-6-10-21)36-48(42,47-22-11-7-4-8-12-22)45-19-24-27(39)31(32,33)29(46-24)37-15-13-25(34)35-30(37)41/h3-13,15,20,23-24,27,29,39H,14,16-19H2,1-2H3,(H,36,42)(H2,34,35,41)/t23-,24+,27+,29+,48?/m0/s1.

What are the key properties of 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 694.63 g/mol, XLogP of 3.60, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 127028825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).