[[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H16IN2O14P3 — CID 129286932

About [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129286932) has the molecular formula C9H16IN2O14P3 and a molecular weight of 596.05 g/mol. Its IUPAC name is [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 129286932
• Molecular Formula: C9H16IN2O14P3
• Molecular Weight: 596.05 g/mol
• Exact Mass: 595.89
• IUPAC Name: [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC(=O)/C(I)=C\N(C=O)C1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C9H16IN2O14P3/c10-5(9(11)15)2-12(4-13)8-1-6(14)7(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6-8,14H,1,3H2,(H2,11,15)(H,19,20)(H,21,22)(H2,16,17,18)/b5-2+/t6-,7-,8?/m1/s1
• InChIKey: GLJNRUCNGPSBNH-VOGVHSMISA-N
• XLogP: -0.97
• TPSA: 252.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.05
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129286932) is [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(=O)/C(I)=C\N(C=O)C1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is GLJNRUCNGPSBNH-VOGVHSMISA-N. The full InChI is InChI=1S/C9H16IN2O14P3/c10-5(9(11)15)2-12(4-13)8-1-6(14)7(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6-8,14H,1,3H2,(H2,11,15)(H,19,20)(H,21,22)(H2,16,17,18)/b5-2+/t6-,7-,8?/m1/s1.

What are the key properties of [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 596.05 g/mol, XLogP of -0.97, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129286932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).