2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine

C15H22N8O4S — CID 67477636

About 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine

2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine (PubChem CID 67477636) has the molecular formula C15H22N8O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine.

Molecular Properties

• Compound Name: 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine
• PubChem CID: 67477636
• Molecular Formula: C15H22N8O4S
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.15
• IUPAC Name: 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine
• SMILES: NC(N)=NC/C=C/CNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2[nH]1
• InChI: InChI=1S/C15H22N8O4S/c16-14(17)18-3-1-2-4-19-15-21-11-8(12(28)22-15)20-6-23(11)13-10(26)9(25)7(5-24)27-13/h1-2,6-7,9-10,13,24-26H,3-5H2,(H4,16,17,18)(H2,19,21,22,28)/b2-1+/t7-,9?,10?,13-/m1/s1
• InChIKey: FLSOKBGWFGTKEI-ISFUUZEMSA-N
• XLogP: -1.66
• TPSA: 192.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine?

The IUPAC name of 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine (CID 67477636) is 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine.

What is the SMILES notation for 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine?

The canonical SMILES for 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine is NC(N)=NC/C=C/CNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2[nH]1.

What is the InChIKey of 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine?

The InChIKey is FLSOKBGWFGTKEI-ISFUUZEMSA-N. The full InChI is InChI=1S/C15H22N8O4S/c16-14(17)18-3-1-2-4-19-15-21-11-8(12(28)22-15)20-6-23(11)13-10(26)9(25)7(5-24)27-13/h1-2,6-7,9-10,13,24-26H,3-5H2,(H4,16,17,18)(H2,19,21,22,28)/b2-1+/t7-,9?,10?,13-/m1/s1.

What are the key properties of 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine?

2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine has a molecular weight of 410.46 g/mol, XLogP of -1.66, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine is sourced from PubChem (CID 67477636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).