propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H31N6O8P — CID 123220832

About propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123220832) has the molecular formula C23H31N6O8P and a molecular weight of 550.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123220832
• Molecular Formula: C23H31N6O8P
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.19
• IUPAC Name: propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc2c(N)ncnc2n1C1OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(O)C1O
• InChI: InChI=1S/C23H31N6O8P/c1-12(2)35-23(32)13(3)28-38(33,37-15-8-6-5-7-9-15)34-10-16-18(30)19(31)22(36-16)29-14(4)27-17-20(24)25-11-26-21(17)29/h5-9,11-13,16,18-19,22,30-31H,10H2,1-4H3,(H,28,33)(H2,24,25,26)
• InChIKey: GJWPGCIGXAZDTC-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 193.17 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	550.51
LogP ≤ 5	1.47
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-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123220832) is propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc2c(N)ncnc2n1C1OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(O)C1O.

What is the InChIKey of propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GJWPGCIGXAZDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N6O8P/c1-12(2)35-23(32)13(3)28-38(33,37-15-8-6-5-7-9-15)34-10-16-18(30)19(31)22(36-16)29-14(4)27-17-20(24)25-11-26-21(17)29/h5-9,11-13,16,18-19,22,30-31H,10H2,1-4H3,(H,28,33)(H2,24,25,26).

What are the key properties of propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 550.51 g/mol, XLogP of 1.47, 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-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123220832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).