1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone

C18H21N7O5 — CID 58178621

About 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone

1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (PubChem CID 58178621) has the molecular formula C18H21N7O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]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-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
• PubChem CID: 58178621
• Molecular Formula: C18H21N7O5
• Molecular Weight: 415.41 g/mol
• Exact Mass: 415.16
• IUPAC Name: 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
• SMILES: CC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/c4cc(C)c(C)o4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H21N7O5/c1-7-4-10(29-9(7)3)5-21-24-18-22-15(19)11-16(23-18)25(6-20-11)17-13(28)12(27)14(30-17)8(2)26/h4-6,12-14,17,27-28H,1-3H3,(H3,19,22,23,24)/b21-5+/t12-,13+,14+,17+/m0/s1
• InChIKey: OTTDLLWCYDLOIA-BLKFHZIESA-N
• XLogP: 0.27
• TPSA: 173.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.41
LogP ≤ 5	0.27
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-[(4,5-dimethylfuran-2-yl)methylidene]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-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (CID 58178621) is 1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]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-[(4,5-dimethylfuran-2-yl)methylidene]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-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is CC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/c4cc(C)c(C)o4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is OTTDLLWCYDLOIA-BLKFHZIESA-N. The full InChI is InChI=1S/C18H21N7O5/c1-7-4-10(29-9(7)3)5-21-24-18-22-15(19)11-16(23-18)25(6-20-11)17-13(28)12(27)14(30-17)8(2)26/h4-6,12-14,17,27-28H,1-3H3,(H3,19,22,23,24)/b21-5+/t12-,13+,14+,17+/m0/s1.

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

1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone has a molecular weight of 415.41 g/mol, XLogP of 0.27, 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-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is sourced from PubChem (CID 58178621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).