6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one

C16H23N5O6 — CID 163039997

About 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one

6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one (PubChem CID 163039997) has the molecular formula C16H23N5O6 and a molecular weight of 381.39 g/mol. Its IUPAC name is 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one.

Molecular Properties

• Compound Name: 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one
• PubChem CID: 163039997
• Molecular Formula: C16H23N5O6
• Molecular Weight: 381.39 g/mol
• Exact Mass: 381.16
• IUPAC Name: 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one
• SMILES: CC(C)=CCn1c(=O)nc(N)c2c1ncn2C1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C16H23N5O6/c1-7(2)3-4-20-14-9(13(17)19-16(20)26)21(6-18-14)15-12(25)11(24)10(23)8(5-22)27-15/h3,6,8,10-12,15,22-25H,4-5H2,1-2H3,(H2,17,19,26)
• InChIKey: KPQOKZBKDUUWME-UHFFFAOYSA-N
• XLogP: -1.89
• TPSA: 168.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.39
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one?

The IUPAC name of 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one (CID 163039997) is 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one.

What is the SMILES notation for 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one?

The canonical SMILES for 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one is CC(C)=CCn1c(=O)nc(N)c2c1ncn2C1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one?

The InChIKey is KPQOKZBKDUUWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O6/c1-7(2)3-4-20-14-9(13(17)19-16(20)26)21(6-18-14)15-12(25)11(24)10(23)8(5-22)27-15/h3,6,8,10-12,15,22-25H,4-5H2,1-2H3,(H2,17,19,26).

What are the key properties of 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one?

6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one has a molecular weight of 381.39 g/mol, XLogP of -1.89, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one is sourced from PubChem (CID 163039997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).