3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate

C21H30N3O16P3 — CID 142195827

About 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate

3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate (PubChem CID 142195827) has the molecular formula C21H30N3O16P3 and a molecular weight of 673.40 g/mol. Its IUPAC name is 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate
• PubChem CID: 142195827
• Molecular Formula: C21H30N3O16P3
• Molecular Weight: 673.40 g/mol
• Exact Mass: 673.08
• IUPAC Name: 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate
• SMILES: NC(CC(=O)OCCCc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H30N3O16P3/c22-15(13-5-2-1-3-6-13)9-19(26)36-8-4-7-14-11-24(21(28)23-20(14)27)18-10-16(25)17(38-18)12-37-42(32,33)40-43(34,35)39-41(29,30)31/h1-3,5-6,11,15-18,25H,4,7-10,12,22H2,(H,32,33)(H,34,35)(H,23,27,28)(H2,29,30,31)
• InChIKey: KFXHYRZSJSECNF-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 296.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.40
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate?

The IUPAC name of 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate (CID 142195827) is 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate.

What is the SMILES notation for 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate?

The canonical SMILES for 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate is NC(CC(=O)OCCCc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)c1ccccc1.

What is the InChIKey of 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate?

The InChIKey is KFXHYRZSJSECNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N3O16P3/c22-15(13-5-2-1-3-6-13)9-19(26)36-8-4-7-14-11-24(21(28)23-20(14)27)18-10-16(25)17(38-18)12-37-42(32,33)40-43(34,35)39-41(29,30)31/h1-3,5-6,11,15-18,25H,4,7-10,12,22H2,(H,32,33)(H,34,35)(H,23,27,28)(H2,29,30,31).

What are the key properties of 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate?

3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate has a molecular weight of 673.40 g/mol, XLogP of 0.09, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate is sourced from PubChem (CID 142195827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).