1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone

C17H21N7O5 — CID 58178610

About 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone

1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (PubChem CID 58178610) has the molecular formula C17H21N7O5 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
• PubChem CID: 58178610
• Molecular Formula: C17H21N7O5
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.16
• IUPAC Name: 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
• SMILES: CC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/C4CCC=CO4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H21N7O5/c1-8(25)13-11(26)12(27)16(29-13)24-7-19-10-14(18)21-17(22-15(10)24)23-20-6-9-4-2-3-5-28-9/h3,5-7,9,11-13,16,26-27H,2,4H2,1H3,(H3,18,21,22,23)/b20-6+/t9?,11-,12+,13+,16+/m0/s1
• InChIKey: JHOIFQPXSDXTHS-RQPREALYSA-N
• XLogP: -0.29
• TPSA: 170.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
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 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?

The IUPAC name of 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (CID 58178610) is 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone.

What is the SMILES notation for 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?

The canonical SMILES for 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is CC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/C4CCC=CO4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?

The InChIKey is JHOIFQPXSDXTHS-RQPREALYSA-N. The full InChI is InChI=1S/C17H21N7O5/c1-8(25)13-11(26)12(27)16(29-13)24-7-19-10-14(18)21-17(22-15(10)24)23-20-6-9-4-2-3-5-28-9/h3,5-7,9,11-13,16,26-27H,2,4H2,1H3,(H3,18,21,22,23)/b20-6+/t9?,11-,12+,13+,16+/m0/s1.

What are the key properties of 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?

1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone has a molecular weight of 403.40 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is sourced from PubChem (CID 58178610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).