[[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H17IN3O12P3 — CID 158369466

About [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158369466) has the molecular formula C10H17IN3O12P3 and a molecular weight of 591.08 g/mol. Its IUPAC name is [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 158369466
• Molecular Formula: C10H17IN3O12P3
• Molecular Weight: 591.08 g/mol
• Exact Mass: 590.91
• IUPAC Name: [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C1N=C(N)C(I)=CN1C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C10H17IN3O12P3/c1-5-13-10(12)6(11)3-14(5)9-2-7(15)8(24-9)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,7-9,15H,1-2,4H2,(H2,12,13)(H,19,20)(H,21,22)(H2,16,17,18)
• InChIKey: JGMDBVSMRLETDV-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 230.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 158369466) is [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1N=C(N)C(I)=CN1C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JGMDBVSMRLETDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN3O12P3/c1-5-13-10(12)6(11)3-14(5)9-2-7(15)8(24-9)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,7-9,15H,1-2,4H2,(H2,12,13)(H,19,20)(H,21,22)(H2,16,17,18).

What are the key properties of [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 591.08 g/mol, XLogP of 0.23, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158369466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).