5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide

C19H36N7O4PS — CID 135277883

About 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide

5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide (PubChem CID 135277883) has the molecular formula C19H36N7O4PS and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide
• PubChem CID: 135277883
• Molecular Formula: C19H36N7O4PS
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.23
• IUPAC Name: 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide
• SMILES: C/C=C(/N)NC(=O)c1ncn([C@H]2CN(C(C)C)C[C@@H](COP(=O)(C(C)S)N(C)C)O2)c1N
• InChI: InChI=1S/C19H36N7O4PS/c1-7-15(20)23-19(27)17-18(21)26(11-22-17)16-9-25(12(2)3)8-14(30-16)10-29-31(28,13(4)32)24(5)6/h7,11-14,16,32H,8-10,20-21H2,1-6H3,(H,23,27)/b15-7-/t13?,14-,16+,31?/m0/s1
• InChIKey: TWGGPRQPKCCBON-JSEBXFSUSA-N
• XLogP: 1.67
• TPSA: 140.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide?

The IUPAC name of 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide (CID 135277883) is 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide is C/C=C(/N)NC(=O)c1ncn([C@H]2CN(C(C)C)C[C@@H](COP(=O)(C(C)S)N(C)C)O2)c1N.

What is the InChIKey of 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide?

The InChIKey is TWGGPRQPKCCBON-JSEBXFSUSA-N. The full InChI is InChI=1S/C19H36N7O4PS/c1-7-15(20)23-19(27)17-18(21)26(11-22-17)16-9-25(12(2)3)8-14(30-16)10-29-31(28,13(4)32)24(5)6/h7,11-14,16,32H,8-10,20-21H2,1-6H3,(H,23,27)/b15-7-/t13?,14-,16+,31?/m0/s1.

What are the key properties of 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide?

5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(Z)-1-aminoprop-1-enyl]-1-[(2R,6S)-6-[[dimethylamino(1-sulfanylethyl)phosphoryl]oxymethyl]-4-propan-2-ylmorpholin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 135277883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).