(2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H17N7O4S — CID 40806837

About (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 40806837) has the molecular formula C15H17N7O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 40806837
• Molecular Formula: C15H17N7O4S
• Molecular Weight: 391.41 g/mol
• Exact Mass: 391.11
• IUPAC Name: (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1nc(N/N=C\c1cccs1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C15H17N7O4S/c16-12-9-13(18-6-17-12)22(14-11(25)10(24)8(5-23)26-14)15(20-9)21-19-4-7-2-1-3-27-7/h1-4,6,8,10-11,14,23-25H,5H2,(H,20,21)(H2,16,17,18)/b19-4-/t8-,10+,11-,14-/m0/s1
• InChIKey: YUVTUYJOQQZKEH-CQOBQVFISA-N
• XLogP: -0.47
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.41
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 40806837) is (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(N/N=C\c1cccs1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is YUVTUYJOQQZKEH-CQOBQVFISA-N. The full InChI is InChI=1S/C15H17N7O4S/c16-12-9-13(18-6-17-12)22(14-11(25)10(24)8(5-23)26-14)15(20-9)21-19-4-7-2-1-3-27-7/h1-4,6,8,10-11,14,23-25H,5H2,(H,20,21)(H2,16,17,18)/b19-4-/t8-,10+,11-,14-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 391.41 g/mol, XLogP of -0.47, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 40806837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).