propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H29N4O6PS — CID 144852781

About propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144852781) has the molecular formula C23H29N4O6PS and a molecular weight of 520.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144852781
• Molecular Formula: C23H29N4O6PS
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.15
• IUPAC Name: propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1CCC(c2scc3c(N)ncnc23)O1)Oc1ccccc1
• InChI: InChI=1S/C23H29N4O6PS/c1-14(2)31-23(28)15(3)27-34(29,33-16-7-5-4-6-8-16)30-11-17-9-10-19(32-17)21-20-18(12-35-21)22(24)26-13-25-20/h4-8,12-15,17,19H,9-11H2,1-3H3,(H,27,29)(H2,24,25,26)
• InChIKey: UYGNGXMMXKLQMJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 134.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144852781) is propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1CCC(c2scc3c(N)ncnc23)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UYGNGXMMXKLQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4O6PS/c1-14(2)31-23(28)15(3)27-34(29,33-16-7-5-4-6-8-16)30-11-17-9-10-19(32-17)21-20-18(12-35-21)22(24)26-13-25-20/h4-8,12-15,17,19H,9-11H2,1-3H3,(H,27,29)(H2,24,25,26).

What are the key properties of propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 520.55 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144852781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).