(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol

C16H19N5O6 — CID 121399390

About (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 121399390) has the molecular formula C16H19N5O6 and a molecular weight of 377.36 g/mol. Its IUPAC name is (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol
• PubChem CID: 121399390
• Molecular Formula: C16H19N5O6
• Molecular Weight: 377.36 g/mol
• Exact Mass: 377.13
• IUPAC Name: (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol
• SMILES: COc1ccc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@@H]2O)o1
• InChI: InChI=1S/C16H19N5O6/c1-25-10-3-2-8(26-10)4-17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)9(5-22)27-16/h2-3,6-7,9,12-13,16,22-24H,4-5H2,1H3,(H,17,18,19)/t9-,12-,13+,16?/m1/s1
• InChIKey: ULJPLUFLTIWNGS-DZJXOQQYSA-N
• XLogP: -0.35
• TPSA: 147.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.36
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol (CID 121399390) is (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol.

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

The canonical SMILES for (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol is COc1ccc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@@H]2O)o1.

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

The InChIKey is ULJPLUFLTIWNGS-DZJXOQQYSA-N. The full InChI is InChI=1S/C16H19N5O6/c1-25-10-3-2-8(26-10)4-17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)9(5-22)27-16/h2-3,6-7,9,12-13,16,22-24H,4-5H2,1H3,(H,17,18,19)/t9-,12-,13+,16?/m1/s1.

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

(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 377.36 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(5-methoxyfuran-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 121399390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).