methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate

C24H31N4O10P — CID 101011649

About methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate

methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate (PubChem CID 101011649) has the molecular formula C24H31N4O10P and a molecular weight of 566.50 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate
• PubChem CID: 101011649
• Molecular Formula: C24H31N4O10P
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.18
• IUPAC Name: methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate
• SMILES: COC(=O)C(N)Cc1ccc(OP(=O)(NC(C)C(=O)OC)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1
• InChI: InChI=1S/C24H31N4O10P/c1-14-12-28(24(32)26-21(14)29)20-10-9-18(37-20)13-36-39(33,27-15(2)22(30)34-3)38-17-7-5-16(6-8-17)11-19(25)23(31)35-4/h5-10,12,15,18-20H,11,13,25H2,1-4H3,(H,27,33)(H,26,29,32)/t15?,18-,19?,20+,39?/m0/s1
• InChIKey: RYXLXFLTZMQFNZ-XYTFRXAYSA-N
• XLogP: 0.70
• TPSA: 190.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate?

The IUPAC name of methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate (CID 101011649) is methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate.

What is the SMILES notation for methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate?

The canonical SMILES for methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate is COC(=O)C(N)Cc1ccc(OP(=O)(NC(C)C(=O)OC)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.

What is the InChIKey of methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate?

The InChIKey is RYXLXFLTZMQFNZ-XYTFRXAYSA-N. The full InChI is InChI=1S/C24H31N4O10P/c1-14-12-28(24(32)26-21(14)29)20-10-9-18(37-20)13-36-39(33,27-15(2)22(30)34-3)38-17-7-5-16(6-8-17)11-19(25)23(31)35-4/h5-10,12,15,18-20H,11,13,25H2,1-4H3,(H,27,33)(H,26,29,32)/t15?,18-,19?,20+,39?/m0/s1.

What are the key properties of methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate?

methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate has a molecular weight of 566.50 g/mol, XLogP of 0.70, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate is sourced from PubChem (CID 101011649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).