propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

C21H34FN8O9P — CID 140734096

About propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 140734096) has the molecular formula C21H34FN8O9P and a molecular weight of 592.52 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 140734096
• Molecular Formula: C21H34FN8O9P
• Molecular Weight: 592.52 g/mol
• Exact Mass: 592.22
• IUPAC Name: propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OC(C)C)OC[C@]1(N=[N+]=[N-])O[C@H](n2ccc(N)nc2=O)[C@@H](F)[C@H]1O
• InChI: InChI=1S/C21H34FN8O9P/c1-10(2)37-18(32)12(5)26-40(35,27-13(6)19(33)38-11(3)4)36-9-21(28-29-24)16(31)15(22)17(39-21)30-8-7-14(23)25-20(30)34/h7-8,10-13,15-17,31H,9H2,1-6H3,(H2,23,25,34)(H2,26,27,35)/t12-,13+,15-,16+,17-,21-,40?/m0/s1
• InChIKey: BUAGWQCIVZRTBE-VIHQMZSUSA-N
• XLogP: 1.04
• TPSA: 242.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 140734096) is propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OC(C)C)OC[C@]1(N=[N+]=[N-])O[C@H](n2ccc(N)nc2=O)[C@@H](F)[C@H]1O.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is BUAGWQCIVZRTBE-VIHQMZSUSA-N. The full InChI is InChI=1S/C21H34FN8O9P/c1-10(2)37-18(32)12(5)26-40(35,27-13(6)19(33)38-11(3)4)36-9-21(28-29-24)16(31)15(22)17(39-21)30-8-7-14(23)25-20(30)34/h7-8,10-13,15-17,31H,9H2,1-6H3,(H2,23,25,34)(H2,26,27,35)/t12-,13+,15-,16+,17-,21-,40?/m0/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 592.52 g/mol, XLogP of 1.04, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 140734096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).