[2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid

C21H28FN4O9PS — CID 130298102

About [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid

[2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid (PubChem CID 130298102) has the molecular formula C21H28FN4O9PS and a molecular weight of 562.51 g/mol. Its IUPAC name is [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
• PubChem CID: 130298102
• Molecular Formula: C21H28FN4O9PS
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.13
• IUPAC Name: [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(O)OOc1ccccc1OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C21H28FN4O9PS/c1-11(2)33-20(28)12(3)25-36(30,31)35-34-14-7-5-4-6-13(14)32-10-15-18(27)17(22)19(37-15)26-9-8-16(23)24-21(26)29/h4-9,11-12,15,17-19,27H,10H2,1-3H3,(H2,23,24,29)(H2,25,30,31)/t12-,15+,17-,18+,19+/m0/s1
• InChIKey: PMJSPLJEGXCXPD-DZCVVJTQSA-N
• XLogP: 1.56
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid?

The IUPAC name of [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid (CID 130298102) is [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid.

What is the SMILES notation for [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid?

The canonical SMILES for [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid is CC(C)OC(=O)[C@H](C)NP(=O)(O)OOc1ccccc1OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O.

What is the InChIKey of [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid?

The InChIKey is PMJSPLJEGXCXPD-DZCVVJTQSA-N. The full InChI is InChI=1S/C21H28FN4O9PS/c1-11(2)33-20(28)12(3)25-36(30,31)35-34-14-7-5-4-6-13(14)32-10-15-18(27)17(22)19(37-15)26-9-8-16(23)24-21(26)29/h4-9,11-12,15,17-19,27H,10H2,1-3H3,(H2,23,24,29)(H2,25,30,31)/t12-,15+,17-,18+,19+/m0/s1.

What are the key properties of [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid?

[2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid has a molecular weight of 562.51 g/mol, XLogP of 1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid is sourced from PubChem (CID 130298102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).