tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C23H39FN5O8PS — CID 155057293

About tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 155057293) has the molecular formula C23H39FN5O8PS and a molecular weight of 595.63 g/mol. Its IUPAC name is tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 155057293
• Molecular Formula: C23H39FN5O8PS
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.22
• IUPAC Name: tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(NC(C)C(=O)OC(C)(C)C)OC[C@H]1SC(n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H39FN5O8PS/c1-12(19(31)36-22(3,4)5)27-38(34,28-13(2)20(32)37-23(6,7)8)35-11-14-17(30)16(24)18(39-14)29-10-9-15(25)26-21(29)33/h9-10,12-14,16-18,30H,11H2,1-8H3,(H2,25,26,33)(H2,27,28,34)/t12?,13?,14-,16+,17-,18?,38?/m1/s1
• InChIKey: ZOYRUTRRADGWQP-KBRHKTKCSA-N
• XLogP: 1.90
• TPSA: 184.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	1.90
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 tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 155057293) is tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

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

The canonical SMILES for tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CC(NP(=O)(NC(C)C(=O)OC(C)(C)C)OC[C@H]1SC(n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is ZOYRUTRRADGWQP-KBRHKTKCSA-N. The full InChI is InChI=1S/C23H39FN5O8PS/c1-12(19(31)36-22(3,4)5)27-38(34,28-13(2)20(32)37-23(6,7)8)35-11-14-17(30)16(24)18(39-14)29-10-9-15(25)26-21(29)33/h9-10,12-14,16-18,30H,11H2,1-8H3,(H2,25,26,33)(H2,27,28,34)/t12?,13?,14-,16+,17-,18?,38?/m1/s1.

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

tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 595.63 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 155057293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).