2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

C14H18N6O4S — CID 163764587

About 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (PubChem CID 163764587) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

• Compound Name: 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
• PubChem CID: 163764587
• Molecular Formula: C14H18N6O4S
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.11
• IUPAC Name: 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
• SMILES: NCC#CCNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2[nH]1
• InChI: InChI=1S/C14H18N6O4S/c15-3-1-2-4-16-14-18-11-8(12(25)19-14)17-6-20(11)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,3-5,15H2,(H2,16,18,19,25)/t7-,9?,10?,13-/m1/s1
• InChIKey: MBDQNNIEKOEZLH-QQNFCMCUSA-N
• XLogP: -1.53
• TPSA: 154.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.40
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?

The IUPAC name of 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (CID 163764587) is 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

What is the SMILES notation for 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?

The canonical SMILES for 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is NCC#CCNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2[nH]1.

What is the InChIKey of 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?

The InChIKey is MBDQNNIEKOEZLH-QQNFCMCUSA-N. The full InChI is InChI=1S/C14H18N6O4S/c15-3-1-2-4-16-14-18-11-8(12(25)19-14)17-6-20(11)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,3-5,15H2,(H2,16,18,19,25)/t7-,9?,10?,13-/m1/s1.

What are the key properties of 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?

2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione has a molecular weight of 366.40 g/mol, XLogP of -1.53, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 163764587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).