methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

C20H27N4O9P — CID 66804373

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

methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 66804373) has the molecular formula C20H27N4O9P and a molecular weight of 498.43 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 66804373
• Molecular Formula: C20H27N4O9P
• Molecular Weight: 498.43 g/mol
• Exact Mass: 498.15
• IUPAC Name: methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H27N4O9P/c1-11(19(27)30-3)23-34(29,33-13-7-5-4-6-8-13)32-12(2)17-15(25)16(26)18(31-17)24-10-9-14(21)22-20(24)28/h4-12,15-18,25-26H,1-3H3,(H,23,29)(H2,21,22,28)/t11-,12+,15-,16+,17+,18+,34?/m0/s1
• InChIKey: WKBQWIOQOCAOOA-YRRBMYJOSA-N
• XLogP: 0.19
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	0.19
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 (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (CID 66804373) is methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.

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

The InChIKey is WKBQWIOQOCAOOA-YRRBMYJOSA-N. The full InChI is InChI=1S/C20H27N4O9P/c1-11(19(27)30-3)23-34(29,33-13-7-5-4-6-8-13)32-12(2)17-15(25)16(26)18(31-17)24-10-9-14(21)22-20(24)28/h4-12,15-18,25-26H,1-3H3,(H,23,29)(H2,21,22,28)/t11-,12+,15-,16+,17+,18+,34?/m0/s1.

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

methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 498.43 g/mol, XLogP of 0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66804373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).