propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate

C22H30N5O8P — CID 123197312

About propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123197312) has the molecular formula C22H30N5O8P and a molecular weight of 523.48 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123197312
• Molecular Formula: C22H30N5O8P
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.18
• IUPAC Name: propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC=C1OC(n2ccc(N)nc2=O)C(C)(N)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H30N5O8P/c1-13(2)33-19(29)14(3)26-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,24)20(34-16)27-11-10-17(23)25-21(27)30/h5-14,18,20,28H,24H2,1-4H3,(H,26,31)(H2,23,25,30)
• InChIKey: DDFHNHMKWCCEFI-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 190.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123197312) is propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC=C1OC(n2ccc(N)nc2=O)C(C)(N)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DDFHNHMKWCCEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N5O8P/c1-13(2)33-19(29)14(3)26-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,24)20(34-16)27-11-10-17(23)25-21(27)30/h5-14,18,20,28H,24H2,1-4H3,(H,26,31)(H2,23,25,30).

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

propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 523.48 g/mol, XLogP of 1.41, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-ylidene]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123197312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).