(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C14H22N6O5 — CID 91141880

About (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 91141880) has the molecular formula C14H22N6O5 and a molecular weight of 354.37 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 91141880
• Molecular Formula: C14H22N6O5
• Molecular Weight: 354.37 g/mol
• Exact Mass: 354.17
• IUPAC Name: (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(C)(C)NOc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1
• InChI: InChI=1S/C14H22N6O5/c1-14(2,3)19-25-13-17-10(15)7-11(18-13)20(5-16-7)12-9(23)8(22)6(4-21)24-12/h5-6,8-9,12,19,21-23H,4H2,1-3H3,(H2,15,17,18)/t6-,8?,9?,12-/m1/s1
• InChIKey: XXFAXVTXQAEGII-YEFCAQKCSA-N
• XLogP: -1.30
• TPSA: 160.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.37
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 91141880) is (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)(C)NOc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1.

What is the InChIKey of (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is XXFAXVTXQAEGII-YEFCAQKCSA-N. The full InChI is InChI=1S/C14H22N6O5/c1-14(2,3)19-25-13-17-10(15)7-11(18-13)20(5-16-7)12-9(23)8(22)6(4-21)24-12/h5-6,8-9,12,19,21-23H,4H2,1-3H3,(H2,15,17,18)/t6-,8?,9?,12-/m1/s1.

What are the key properties of (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 354.37 g/mol, XLogP of -1.30, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 91141880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).