butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate

C21H34N3O9PS — CID 174084633

About butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate

butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate (PubChem CID 174084633) has the molecular formula C21H34N3O9PS and a molecular weight of 535.56 g/mol. Its IUPAC name is butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate.

Molecular Properties

• Compound Name: butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate
• PubChem CID: 174084633
• Molecular Formula: C21H34N3O9PS
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.18
• IUPAC Name: butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate
• SMILES: CCCCOC(=O)COP(=O)(OCC(=O)OCCCC)OCC1CC[C@H](n2ccc(N)nc2=O)S1
• InChI: InChI=1S/C21H34N3O9PS/c1-3-5-11-29-19(25)14-32-34(28,33-15-20(26)30-12-6-4-2)31-13-16-7-8-18(35-16)24-10-9-17(22)23-21(24)27/h9-10,16,18H,3-8,11-15H2,1-2H3,(H2,22,23,27)/t16?,18-/m1/s1
• InChIKey: JIUICFKDVMLRQQ-UHUGOGIASA-N
• XLogP: 3.06
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate?

The IUPAC name of butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate (CID 174084633) is butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate.

What is the SMILES notation for butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate?

The canonical SMILES for butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate is CCCCOC(=O)COP(=O)(OCC(=O)OCCCC)OCC1CC[C@H](n2ccc(N)nc2=O)S1.

What is the InChIKey of butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate?

The InChIKey is JIUICFKDVMLRQQ-UHUGOGIASA-N. The full InChI is InChI=1S/C21H34N3O9PS/c1-3-5-11-29-19(25)14-32-34(28,33-15-20(26)30-12-6-4-2)31-13-16-7-8-18(35-16)24-10-9-17(22)23-21(24)27/h9-10,16,18H,3-8,11-15H2,1-2H3,(H2,22,23,27)/t16?,18-/m1/s1.

What are the key properties of butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate?

butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate has a molecular weight of 535.56 g/mol, XLogP of 3.06, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate is sourced from PubChem (CID 174084633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).