(Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile

C17H22N6O6 — CID 162397838

About (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile

(Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile (PubChem CID 162397838) has the molecular formula C17H22N6O6 and a molecular weight of 406.40 g/mol. Its IUPAC name is (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile
• PubChem CID: 162397838
• Molecular Formula: C17H22N6O6
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.16
• IUPAC Name: (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile
• SMILES: CCC(C)(O)/C(=C/C#N)n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C(O)C2O)c1=O
• InChI: InChI=1S/C17H22N6O6/c1-3-17(2,28)9(4-5-18)23-14(27)10-13(21-16(23)19)22(7-20-10)15-12(26)11(25)8(6-24)29-15/h4,7-8,11-12,15,24-26,28H,3,6H2,1-2H3,(H2,19,21)/b9-4-/t8-,11?,12?,15-,17?/m0/s1
• InChIKey: WLHXZLNQLVZEJZ-FQDPHOHASA-N
• XLogP: -1.69
• TPSA: 192.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile?

The IUPAC name of (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile (CID 162397838) is (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile.

What is the SMILES notation for (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile?

The canonical SMILES for (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile is CCC(C)(O)/C(=C/C#N)n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C(O)C2O)c1=O.

What is the InChIKey of (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile?

The InChIKey is WLHXZLNQLVZEJZ-FQDPHOHASA-N. The full InChI is InChI=1S/C17H22N6O6/c1-3-17(2,28)9(4-5-18)23-14(27)10-13(21-16(23)19)22(7-20-10)15-12(26)11(25)8(6-24)29-15/h4,7-8,11-12,15,24-26,28H,3,6H2,1-2H3,(H2,19,21)/b9-4-/t8-,11?,12?,15-,17?/m0/s1.

What are the key properties of (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile?

(Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile has a molecular weight of 406.40 g/mol, XLogP of -1.69, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile is sourced from PubChem (CID 162397838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).