(3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C14H16IN5O4 — CID 89167313

About (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 89167313) has the molecular formula C14H16IN5O4 and a molecular weight of 445.22 g/mol. Its IUPAC name is (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 89167313
• Molecular Formula: C14H16IN5O4
• Molecular Weight: 445.22 g/mol
• Exact Mass: 445.02
• IUPAC Name: (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(I)C#Cc1nc(N)c2ncn(C3OC(CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C14H16IN5O4/c1-6(15)2-3-8-18-12(16)9-13(19-8)20(5-17-9)14-11(23)10(22)7(4-21)24-14/h5-7,10-11,14,21-23H,4H2,1H3,(H2,16,18,19)/t6?,7?,10-,11-,14?/m1/s1
• InChIKey: UTOGDZODROFMBQ-GFRMHVANSA-N
• XLogP: -0.81
• TPSA: 139.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.22
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 89167313) is (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(I)C#Cc1nc(N)c2ncn(C3OC(CO)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is UTOGDZODROFMBQ-GFRMHVANSA-N. The full InChI is InChI=1S/C14H16IN5O4/c1-6(15)2-3-8-18-12(16)9-13(19-8)20(5-17-9)14-11(23)10(22)7(4-21)24-14/h5-7,10-11,14,21-23H,4H2,1H3,(H2,16,18,19)/t6?,7?,10-,11-,14?/m1/s1.

What are the key properties of (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 445.22 g/mol, XLogP of -0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 89167313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).