8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile

C19H20N6O5 — CID 91094823

About 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile

8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile (PubChem CID 91094823) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile.

Molecular Properties

• Compound Name: 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile
• PubChem CID: 91094823
• Molecular Formula: C19H20N6O5
• Molecular Weight: 412.41 g/mol
• Exact Mass: 412.15
• IUPAC Name: 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile
• SMILES: CONc1nc(C#CC#CCCCC#N)nc2c1ncn2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C19H20N6O5/c1-29-24-17-14-18(23-13(22-17)8-6-4-2-3-5-7-9-20)25(11-21-14)19-16(28)15(27)12(10-26)30-19/h11-12,15-16,19,26-28H,3,5,7,10H2,1H3,(H,22,23,24)
• InChIKey: YTBWIVYZZGQYOT-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 158.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.41
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile?

The IUPAC name of 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile (CID 91094823) is 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile.

What is the SMILES notation for 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile?

The canonical SMILES for 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile is CONc1nc(C#CC#CCCCC#N)nc2c1ncn2C1OC(CO)C(O)C1O.

What is the InChIKey of 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile?

The InChIKey is YTBWIVYZZGQYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-29-24-17-14-18(23-13(22-17)8-6-4-2-3-5-7-9-20)25(11-21-14)19-16(28)15(27)12(10-26)30-19/h11-12,15-16,19,26-28H,3,5,7,10H2,1H3,(H,22,23,24).

What are the key properties of 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile?

8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile has a molecular weight of 412.41 g/mol, XLogP of -0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile is sourced from PubChem (CID 91094823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).