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

C16H20N6O6 — CID 162397836

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

(Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylpent-2-enenitrile (PubChem CID 162397836) has the molecular formula C16H20N6O6 and a molecular weight of 392.37 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-methylpent-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-methylpent-2-enenitrile
• PubChem CID: 162397836
• Molecular Formula: C16H20N6O6
• Molecular Weight: 392.37 g/mol
• Exact Mass: 392.14
• IUPAC Name: (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylpent-2-enenitrile
• SMILES: CC(C)(O)/C(=C/C#N)n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C(O)C2O)c1=O
• InChI: InChI=1S/C16H20N6O6/c1-16(2,27)8(3-4-17)22-13(26)9-12(20-15(22)18)21(6-19-9)14-11(25)10(24)7(5-23)28-14/h3,6-7,10-11,14,23-25,27H,5H2,1-2H3,(H2,18,20)/b8-3-/t7-,10?,11?,14-/m0/s1
• InChIKey: UVLYIMXYAPNOAX-RIDPPJEWSA-N
• XLogP: -2.08
• TPSA: 192.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.37
LogP ≤ 5	-2.08
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-methylpent-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-methylpent-2-enenitrile (CID 162397836) is (Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylpent-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-methylpent-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-methylpent-2-enenitrile is CC(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-methylpent-2-enenitrile?

The InChIKey is UVLYIMXYAPNOAX-RIDPPJEWSA-N. The full InChI is InChI=1S/C16H20N6O6/c1-16(2,27)8(3-4-17)22-13(26)9-12(20-15(22)18)21(6-19-9)14-11(25)10(24)7(5-23)28-14/h3,6-7,10-11,14,23-25,27H,5H2,1-2H3,(H2,18,20)/b8-3-/t7-,10?,11?,14-/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-methylpent-2-enenitrile?

(Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylpent-2-enenitrile has a molecular weight of 392.37 g/mol, XLogP of -2.08, 4 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-methylpent-2-enenitrile is sourced from PubChem (CID 162397836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).