methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H24FN6O8P — CID 11848810

About methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 11848810) has the molecular formula C20H24FN6O8P and a molecular weight of 526.42 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 11848810
• Molecular Formula: C20H24FN6O8P
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C20H24FN6O8P/c1-10(19(30)32-2)26-36(31,35-11-6-4-3-5-7-11)33-8-12-14(28)15(29)18(34-12)27-9-23-13-16(22)24-20(21)25-17(13)27/h3-7,9-10,12,14-15,18,28-29H,8H2,1-2H3,(H,26,31)(H2,22,24,25)/t10-,12-,14-,15+,18-,36?/m1/s1
• InChIKey: OLLAKCAGLYHYCP-JTPZXHBRSA-N
• XLogP: 0.52
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	0.52
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 methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 11848810) is methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OLLAKCAGLYHYCP-JTPZXHBRSA-N. The full InChI is InChI=1S/C20H24FN6O8P/c1-10(19(30)32-2)26-36(31,35-11-6-4-3-5-7-11)33-8-12-14(28)15(29)18(34-12)27-9-23-13-16(22)24-20(21)25-17(13)27/h3-7,9-10,12,14-15,18,28-29H,8H2,1-2H3,(H,26,31)(H2,22,24,25)/t10-,12-,14-,15+,18-,36?/m1/s1.

What are the key properties of methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 526.42 g/mol, XLogP of 0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 11848810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).