methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C22H26N5O7PS — CID 153353956

About methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 153353956) has the molecular formula C22H26N5O7PS and a molecular weight of 535.52 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 153353956
• Molecular Formula: C22H26N5O7PS
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.13
• IUPAC Name: methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1S[C@@H](n2cnc(N)nc2=O)C[C@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C22H26N5O7PS/c1-13(20(29)32-2)26-35(31,34-17-9-5-7-14-6-3-4-8-15(14)17)33-11-18-16(28)10-19(36-18)27-12-24-21(23)25-22(27)30/h3-9,12-13,16,18-19,28H,10-11H2,1-2H3,(H,26,31)(H2,23,25,30)/t13-,16+,18+,19+,35?/m0/s1
• InChIKey: HQBHNFMTFLSARQ-WNGICPDTSA-N
• XLogP: 2.09
• TPSA: 167.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
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 methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 153353956) is methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1S[C@@H](n2cnc(N)nc2=O)C[C@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is HQBHNFMTFLSARQ-WNGICPDTSA-N. The full InChI is InChI=1S/C22H26N5O7PS/c1-13(20(29)32-2)26-35(31,34-17-9-5-7-14-6-3-4-8-15(14)17)33-11-18-16(28)10-19(36-18)27-12-24-21(23)25-22(27)30/h3-9,12-13,16,18-19,28H,10-11H2,1-2H3,(H,26,31)(H2,23,25,30)/t13-,16+,18+,19+,35?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 535.52 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153353956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).