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-naphthalen-1-yloxyphosphoryl]amino]propanoate

C26H33N4O9P — CID 165109143

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-naphthalen-1-yloxyphosphoryl]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-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 165109143) has the molecular formula C26H33N4O9P and a molecular weight of 576.54 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-naphthalen-1-yloxyphosphoryl]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-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 165109143
• Molecular Formula: C26H33N4O9P
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.20
• 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-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C=C1NC(=O)C=NN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2cccc3ccccc23)C(O)[C@@H]1O
• InChI: InChI=1S/C26H33N4O9P/c1-15(2)13-36-26(34)16(3)29-40(35,39-20-11-7-9-18-8-5-6-10-19(18)20)37-14-21-23(32)24(33)25(38-21)30-17(4)28-22(31)12-27-30/h5-12,15-16,21,23-25,32-33H,4,13-14H2,1-3H3,(H,28,31)(H,29,35)/t16-,21+,23?,24-,25+,40-/m0/s1
• InChIKey: RMRCETXJZUHCRV-TURUFXEISA-N
• XLogP: 1.86
• TPSA: 168.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	1.86
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-naphthalen-1-yloxyphosphoryl]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-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 165109143) 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-naphthalen-1-yloxyphosphoryl]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-naphthalen-1-yloxyphosphoryl]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-naphthalen-1-yloxyphosphoryl]amino]propanoate is C=C1NC(=O)C=NN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2cccc3ccccc23)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-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is RMRCETXJZUHCRV-TURUFXEISA-N. The full InChI is InChI=1S/C26H33N4O9P/c1-15(2)13-36-26(34)16(3)29-40(35,39-20-11-7-9-18-8-5-6-10-19(18)20)37-14-21-23(32)24(33)25(38-21)30-17(4)28-22(31)12-27-30/h5-12,15-16,21,23-25,32-33H,4,13-14H2,1-3H3,(H,28,31)(H,29,35)/t16-,21+,23?,24-,25+,40-/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-naphthalen-1-yloxyphosphoryl]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-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 576.54 g/mol, XLogP of 1.86, 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-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 165109143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).