(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol

C24H28N6O5 — CID 46875677

About (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46875677) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 46875677
• Molecular Formula: C24H28N6O5
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.21
• IUPAC Name: (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: OCCCNc1nc(NCc2cccc3ccccc23)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C24H28N6O5/c31-10-4-9-25-24-28-21(26-11-15-7-3-6-14-5-1-2-8-16(14)15)18-22(29-24)30(13-27-18)23-20(34)19(33)17(12-32)35-23/h1-3,5-8,13,17,19-20,23,31-34H,4,9-12H2,(H2,25,26,28,29)/t17-,19-,20-,23?/m1/s1
• InChIKey: RCZYKWCAJBCZMI-PSBUXNCMSA-N
• XLogP: 1.00
• TPSA: 157.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol (CID 46875677) is (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol.

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

The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol is OCCCNc1nc(NCc2cccc3ccccc23)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.

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

The InChIKey is RCZYKWCAJBCZMI-PSBUXNCMSA-N. The full InChI is InChI=1S/C24H28N6O5/c31-10-4-9-25-24-28-21(26-11-15-7-3-6-14-5-1-2-8-16(14)15)18-22(29-24)30(13-27-18)23-20(34)19(33)17(12-32)35-23/h1-3,5-8,13,17,19-20,23,31-34H,4,9-12H2,(H2,25,26,28,29)/t17-,19-,20-,23?/m1/s1.

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 480.53 g/mol, XLogP of 1.00, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46875677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).