propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate

C24H35N4O8P — CID 123615409

About propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate (PubChem CID 123615409) has the molecular formula C24H35N4O8P and a molecular weight of 538.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
• PubChem CID: 123615409
• Molecular Formula: C24H35N4O8P
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.22
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
• SMILES: CCC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(C)(C)C1O)Oc1ccccc1)C(=O)OC(C)C
• InChI: InChI=1S/C24H35N4O8P/c1-6-17(21(30)34-15(2)3)27-37(32,36-16-10-8-7-9-11-16)33-14-18-20(29)24(4,5)22(35-18)28-13-12-19(25)26-23(28)31/h7-13,15,17-18,20,22,29H,6,14H2,1-5H3,(H,27,32)(H2,25,26,31)
• InChIKey: CASJJNWSBNYRAO-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
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 propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate (CID 123615409) is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate is CCC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(C)(C)C1O)Oc1ccccc1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate?

The InChIKey is CASJJNWSBNYRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N4O8P/c1-6-17(21(30)34-15(2)3)27-37(32,36-16-10-8-7-9-11-16)33-14-18-20(29)24(4,5)22(35-18)28-13-12-19(25)26-23(28)31/h7-13,15,17-18,20,22,29H,6,14H2,1-5H3,(H,27,32)(H2,25,26,31).

What are the key properties of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate?

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate has a molecular weight of 538.54 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 123615409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).