methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H25N4O10P — CID 91584413

About methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 91584413) has the molecular formula C20H25N4O10P and a molecular weight of 512.41 g/mol. Its IUPAC name is methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 91584413
• Molecular Formula: C20H25N4O10P
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.13
• IUPAC Name: methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)CCNP(=O)(OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C20H25N4O10P/c1-31-14(25)7-8-23-35(30,34-12-5-3-2-4-6-12)32-11-13-16(26)17(27)20(33-13)24-10-9-22-15(18(21)28)19(24)29/h2-6,9-10,13,16-17,20,26-27H,7-8,11H2,1H3,(H2,21,28)(H,23,30)/t13-,16-,17-,20-,35?/m1/s1
• InChIKey: ZJIDBOAEVWOLEZ-GVESFTNNSA-N
• XLogP: -0.68
• TPSA: 201.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	4
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 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 91584413) is methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)CCNP(=O)(OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZJIDBOAEVWOLEZ-GVESFTNNSA-N. The full InChI is InChI=1S/C20H25N4O10P/c1-31-14(25)7-8-23-35(30,34-12-5-3-2-4-6-12)32-11-13-16(26)17(27)20(33-13)24-10-9-22-15(18(21)28)19(24)29/h2-6,9-10,13,16-17,20,26-27H,7-8,11H2,1H3,(H2,21,28)(H,23,30)/t13-,16-,17-,20-,35?/m1/s1.

What are the key properties of methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 512.41 g/mol, XLogP of -0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 91584413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).