2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid

C19H28FN6O10P — CID 118550517

About 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid

2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid (PubChem CID 118550517) has the molecular formula C19H28FN6O10P and a molecular weight of 550.44 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid
• PubChem CID: 118550517
• Molecular Formula: C19H28FN6O10P
• Molecular Weight: 550.44 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid
• SMILES: COC(=O)[C@H](CC(C)C)NP(=O)(OCC(=O)O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C19H28FN6O10P/c1-8(2)4-9(18(31)33-3)25-37(32,35-6-11(27)28)34-5-10-13(29)14(30)17(36-10)26-7-22-12-15(21)23-19(20)24-16(12)26/h7-10,13-14,17,29-30H,4-6H2,1-3H3,(H,25,32)(H,27,28)(H2,21,23,24)/t9-,10+,13+,14-,17+,37?/m0/s1
• InChIKey: XYKZAVTZSOVMGL-PNODLJDKSA-N
• XLogP: -0.43
• TPSA: 230.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid?

The IUPAC name of 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid (CID 118550517) is 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid.

What is the SMILES notation for 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid?

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

What is the InChIKey of 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid?

The InChIKey is XYKZAVTZSOVMGL-PNODLJDKSA-N. The full InChI is InChI=1S/C19H28FN6O10P/c1-8(2)4-9(18(31)33-3)25-37(32,35-6-11(27)28)34-5-10-13(29)14(30)17(36-10)26-7-22-12-15(21)23-19(20)24-16(12)26/h7-10,13-14,17,29-30H,4-6H2,1-3H3,(H,25,32)(H,27,28)(H2,21,23,24)/t9-,10+,13+,14-,17+,37?/m0/s1.

What are the key properties of 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid?

2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid has a molecular weight of 550.44 g/mol, XLogP of -0.43, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid is sourced from PubChem (CID 118550517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).