N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C19H16F3N7O5S — CID 100939346

About N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 100939346) has the molecular formula C19H16F3N7O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 100939346
• Molecular Formula: C19H16F3N7O5S
• Molecular Weight: 511.44 g/mol
• Exact Mass: 511.09
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: O=C(Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1)c1ccc(C2(C(F)(F)F)N=N2)cc1
• InChI: InChI=1S/C19H16F3N7O5S/c20-19(21,22)18(27-28-18)8-3-1-7(2-4-8)14(33)25-17-24-13-10(15(35)26-17)23-6-29(13)16-12(32)11(31)9(5-30)34-16/h1-4,6,9,11-12,16,30-32H,5H2,(H2,24,25,26,33,35)/t9-,11-,12-,16-/m1/s1
• InChIKey: PODKRCWHNRCGJE-UBEDBUPSSA-N
• XLogP: 1.53
• TPSA: 170.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.44
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 100939346) is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is O=C(Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1)c1ccc(C2(C(F)(F)F)N=N2)cc1.

What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is PODKRCWHNRCGJE-UBEDBUPSSA-N. The full InChI is InChI=1S/C19H16F3N7O5S/c20-19(21,22)18(27-28-18)8-3-1-7(2-4-8)14(33)25-17-24-13-10(15(35)26-17)23-6-29(13)16-12(32)11(31)9(5-30)34-16/h1-4,6,9,11-12,16,30-32H,5H2,(H2,24,25,26,33,35)/t9-,11-,12-,16-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 511.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 100939346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).