2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H31N4O9P — CID 165068935

About 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 165068935) has the molecular formula C22H31N4O9P and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 165068935
• Molecular Formula: C22H31N4O9P
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1NC(=O)C=NN1[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)C(O)[C@@H]1O
• InChI: InChI=1S/C22H31N4O9P/c1-13(2)11-32-22(30)14(3)25-36(31,35-16-8-6-5-7-9-16)33-12-17-19(28)20(29)21(34-17)26-15(4)24-18(27)10-23-26/h5-10,13-14,17,19-21,28-29H,4,11-12H2,1-3H3,(H,24,27)(H,25,31)/t14-,17+,19?,20-,21+,36?/m0/s1
• InChIKey: DRHWFRNTVLNBPZ-KNDIJFEUSA-N
• XLogP: 0.70
• TPSA: 168.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
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 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 165068935) is 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1NC(=O)C=NN1[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)C(O)[C@@H]1O.

What is the InChIKey of 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DRHWFRNTVLNBPZ-KNDIJFEUSA-N. The full InChI is InChI=1S/C22H31N4O9P/c1-13(2)11-32-22(30)14(3)25-36(31,35-16-8-6-5-7-9-16)33-12-17-19(28)20(29)21(34-17)26-15(4)24-18(27)10-23-26/h5-10,13-14,17,19-21,28-29H,4,11-12H2,1-3H3,(H,24,27)(H,25,31)/t14-,17+,19?,20-,21+,36?/m0/s1.

What are the key properties of 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 526.48 g/mol, XLogP of 0.70, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 165068935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).