2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

C26H38FN6O9P — CID 144654179

About 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144654179) has the molecular formula C26H38FN6O9P and a molecular weight of 628.60 g/mol. Its IUPAC name is 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144654179
• Molecular Formula: C26H38FN6O9P
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.24
• IUPAC Name: 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CO[C@](F)(COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)[C@H](C)O.Nc1nc2c(ncn2CO)c(=O)[nH]1
• InChI: InChI=1S/C20H31FNO7P.C6H7N5O2/c1-15(19(24)28-17-10-6-4-7-11-17)22-30(25,29-18-12-8-5-9-13-18)27-14-20(21,26-3)16(2)23;7-6-9-4-3(5(13)10-6)8-1-11(4)2-12/h5,8-9,12-13,15-17,23H,4,6-7,10-11,14H2,1-3H3,(H,22,25);1,12H,2H2,(H3,7,9,10,13)/t15?,16-,20+,30?;/m0./s1
• InChIKey: VDFRDCFBEJZSMA-NDPFYOTBSA-N
• XLogP: 2.39
• TPSA: 213.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
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 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 144654179) is 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is CO[C@](F)(COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)[C@H](C)O.Nc1nc2c(ncn2CO)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VDFRDCFBEJZSMA-NDPFYOTBSA-N. The full InChI is InChI=1S/C20H31FNO7P.C6H7N5O2/c1-15(19(24)28-17-10-6-4-7-11-17)22-30(25,29-18-12-8-5-9-13-18)27-14-20(21,26-3)16(2)23;7-6-9-4-3(5(13)10-6)8-1-11(4)2-12/h5,8-9,12-13,15-17,23H,4,6-7,10-11,14H2,1-3H3,(H,22,25);1,12H,2H2,(H3,7,9,10,13)/t15?,16-,20+,30?;/m0./s1.

What are the key properties of 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 628.60 g/mol, XLogP of 2.39, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144654179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).