methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate

C18H23N4O7P — CID 57401072

About methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate

methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate (PubChem CID 57401072) has the molecular formula C18H23N4O7P and a molecular weight of 438.38 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate
• PubChem CID: 57401072
• Molecular Formula: C18H23N4O7P
• Molecular Weight: 438.38 g/mol
• Exact Mass: 438.13
• IUPAC Name: methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](N)Cc1ccc(OP2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1
• InChI: InChI=1S/C18H23N4O7P/c1-26-17(23)15(19)8-12-2-4-13(5-3-12)29-30(25)11-27-14(10-28-30)9-22-7-6-16(20)21-18(22)24/h2-7,14-15H,8-11,19H2,1H3,(H2,20,21,24)/t14-,15+,30?/m0/s1
• InChIKey: KIPOXOQOGDUCFB-FQOMEBQOSA-N
• XLogP: 0.51
• TPSA: 157.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.38
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
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 methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate?

The IUPAC name of methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate (CID 57401072) is methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate.

What is the SMILES notation for methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate?

The canonical SMILES for methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate is COC(=O)[C@H](N)Cc1ccc(OP2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1.

What is the InChIKey of methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate?

The InChIKey is KIPOXOQOGDUCFB-FQOMEBQOSA-N. The full InChI is InChI=1S/C18H23N4O7P/c1-26-17(23)15(19)8-12-2-4-13(5-3-12)29-30(25)11-27-14(10-28-30)9-22-7-6-16(20)21-18(22)24/h2-7,14-15H,8-11,19H2,1H3,(H2,20,21,24)/t14-,15+,30?/m0/s1.

What are the key properties of methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate?

methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate has a molecular weight of 438.38 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate is sourced from PubChem (CID 57401072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).