propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H32N7O7P — CID 123786986

About propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123786986) has the molecular formula C23H32N7O7P and a molecular weight of 549.53 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123786986
• Molecular Formula: C23H32N7O7P
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.21
• IUPAC Name: propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(c2cnn3c(N)ncnc23)C(C)(N)C1O)Oc1ccccc1
• InChI: InChI=1S/C23H32N7O7P/c1-13(2)35-21(32)14(3)29-38(33,37-15-8-6-5-7-9-15)34-11-17-18(31)23(4,25)19(36-17)16-10-28-30-20(16)26-12-27-22(30)24/h5-10,12-14,17-19,31H,11,25H2,1-4H3,(H,29,33)(H2,24,26,27)
• InChIKey: PMCRYGFUVWXAHD-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 198.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123786986) is propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(c2cnn3c(N)ncnc23)C(C)(N)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PMCRYGFUVWXAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N7O7P/c1-13(2)35-21(32)14(3)29-38(33,37-15-8-6-5-7-9-15)34-11-17-18(31)23(4,25)19(36-17)16-10-28-30-20(16)26-12-27-22(30)24/h5-10,12-14,17-19,31H,11,25H2,1-4H3,(H,29,33)(H2,24,26,27).

What are the key properties of propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 549.53 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123786986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).