[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H19FN5O13P3 — CID 137153884

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137153884) has the molecular formula C13H19FN5O13P3 and a molecular weight of 565.24 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 137153884
• Molecular Formula: C13H19FN5O13P3
• Molecular Weight: 565.24 g/mol
• Exact Mass: 565.02
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C(C)C1(n2cnc3c(=O)[nH]c(N)nc32)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1F
• InChI: InChI=1S/C13H19FN5O13P3/c1-5(2)13(19-4-16-7-10(19)17-12(15)18-11(7)21)9(14)8(20)6(30-13)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,8-9,20H,1,3H2,2H3,(H,25,26)(H,27,28)(H2,22,23,24)(H3,15,17,18,21)
• InChIKey: BZWGWWFZVOSNHP-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 278.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.24
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137153884) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C(C)C1(n2cnc3c(=O)[nH]c(N)nc32)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1F.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BZWGWWFZVOSNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN5O13P3/c1-5(2)13(19-4-16-7-10(19)17-12(15)18-11(7)21)9(14)8(20)6(30-13)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,8-9,20H,1,3H2,2H3,(H,25,26)(H,27,28)(H2,22,23,24)(H3,15,17,18,21).

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 565.24 g/mol, XLogP of -0.63, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137153884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).