(2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate

C29H42FN6O9P — CID 144828789

About (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate

(2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144828789) has the molecular formula C29H42FN6O9P and a molecular weight of 668.66 g/mol. Its IUPAC name is (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144828789
• Molecular Formula: C29H42FN6O9P
• Molecular Weight: 668.66 g/mol
• Exact Mass: 668.27
• IUPAC Name: (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC=C[C@H](O)[C@@](O)(F)COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1.CCOc1nc(N)nc2c1ncn2CO
• InChI: InChI=1S/C21H31FNO7P.C8H11N5O2/c1-3-10-19(24)21(22,26)15-28-31(27,30-18-13-8-5-9-14-18)23-16(2)20(25)29-17-11-6-4-7-12-17;1-2-15-7-5-6(11-8(9)12-7)13(4-14)3-10-5/h3,5,8-10,13-14,16-17,19,24,26H,4,6-7,11-12,15H2,1-2H3,(H,23,27);3,14H,2,4H2,1H3,(H2,9,11,12)/t16?,19-,21+,31?;/m0./s1
• InChIKey: SXFIXGARAOHMMU-FXAOLVHASA-N
• XLogP: 3.40
• TPSA: 213.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate (CID 144828789) is (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate is CC=C[C@H](O)[C@@](O)(F)COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1.CCOc1nc(N)nc2c1ncn2CO.

What is the InChIKey of (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SXFIXGARAOHMMU-FXAOLVHASA-N. The full InChI is InChI=1S/C21H31FNO7P.C8H11N5O2/c1-3-10-19(24)21(22,26)15-28-31(27,30-18-13-8-5-9-14-18)23-16(2)20(25)29-17-11-6-4-7-12-17;1-2-15-7-5-6(11-8(9)12-7)13(4-14)3-10-5/h3,5,8-10,13-14,16-17,19,24,26H,4,6-7,11-12,15H2,1-2H3,(H,23,27);3,14H,2,4H2,1H3,(H2,9,11,12)/t16?,19-,21+,31?;/m0./s1.

What are the key properties of (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate?

(2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 668.66 g/mol, XLogP of 3.40, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144828789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).