methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

C23H30N5O8P — CID 66804519

About methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 66804519) has the molecular formula C23H30N5O8P and a molecular weight of 535.49 g/mol. Its IUPAC name is methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 66804519
• Molecular Formula: C23H30N5O8P
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.18
• IUPAC Name: methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=O)(Oc1ccccc1)OC(C)C1OC(n2cnc3c(C)ncnc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C23H30N5O8P/c1-13-17-20(25-11-24-13)28(12-26-17)22-23(4,31)19(29)18(34-22)15(3)35-37(32,27-14(2)21(30)33-5)36-16-9-7-6-8-10-16/h6-12,14-15,18-19,22,29,31H,1-5H3,(H,27,32)/t14?,15?,18?,19-,22?,23-,37?/m1/s1
• InChIKey: BXRMDOLMODMYGU-KPNZLYIOSA-N
• XLogP: 1.89
• TPSA: 167.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 66804519) is methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(Oc1ccccc1)OC(C)C1OC(n2cnc3c(C)ncnc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is BXRMDOLMODMYGU-KPNZLYIOSA-N. The full InChI is InChI=1S/C23H30N5O8P/c1-13-17-20(25-11-24-13)28(12-26-17)22-23(4,31)19(29)18(34-22)15(3)35-37(32,27-14(2)21(30)33-5)36-16-9-7-6-8-10-16/h6-12,14-15,18-19,22,29,31H,1-5H3,(H,27,32)/t14?,15?,18?,19-,22?,23-,37?/m1/s1.

What are the key properties of methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 535.49 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66804519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).