methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C19H27N4O9P — CID 146237741

About methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 146237741) has the molecular formula C19H27N4O9P and a molecular weight of 486.42 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 146237741
• Molecular Formula: C19H27N4O9P
• Molecular Weight: 486.42 g/mol
• Exact Mass: 486.15
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: [H]/N=C1\CCN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)[C@@H](O)[C@H]2O)C(=O)N1
• InChI: InChI=1S/C19H27N4O9P/c1-11(18(26)29-2)22-33(28,32-12-6-4-3-5-7-12)30-10-13-15(24)16(25)17(31-13)23-9-8-14(20)21-19(23)27/h3-7,11,13,15-17,24-25H,8-10H2,1-2H3,(H,22,28)(H2,20,21,27)/t11-,13+,15+,16+,17+,33?/m0/s1
• InChIKey: OMZJVQFHGYLPBT-KKSUKRIHSA-N
• XLogP: 0.18
• TPSA: 179.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 146237741) is methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is [H]/N=C1\CCN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)[C@@H](O)[C@H]2O)C(=O)N1.

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

The InChIKey is OMZJVQFHGYLPBT-KKSUKRIHSA-N. The full InChI is InChI=1S/C19H27N4O9P/c1-11(18(26)29-2)22-33(28,32-12-6-4-3-5-7-12)30-10-13-15(24)16(25)17(31-13)23-9-8-14(20)21-19(23)27/h3-7,11,13,15-17,24-25H,8-10H2,1-2H3,(H,22,28)(H2,20,21,27)/t11-,13+,15+,16+,17+,33?/m0/s1.

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

methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 486.42 g/mol, XLogP of 0.18, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 146237741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).