(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol

C22H27N5O6 — CID 131713010

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 131713010) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol
• PubChem CID: 131713010
• Molecular Formula: C22H27N5O6
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.20
• IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol
• SMILES: C=CCc1ccccc1OCC(O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H27N5O6/c1-2-5-13-6-3-4-7-15(13)32-10-14(29)8-23-20-17-21(25-11-24-20)27(12-26-17)22-19(31)18(30)16(9-28)33-22/h2-4,6-7,11-12,14,16,18-19,22,28-31H,1,5,8-10H2,(H,23,24,25)/t14?,16-,18-,19-,22-/m1/s1
• InChIKey: HLTDEPBWMPIOAY-SEQHXNGFSA-N
• XLogP: 0.02
• TPSA: 155.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol (CID 131713010) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol is C=CCc1ccccc1OCC(O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol?

The InChIKey is HLTDEPBWMPIOAY-SEQHXNGFSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-2-5-13-6-3-4-7-15(13)32-10-14(29)8-23-20-17-21(25-11-24-20)27(12-26-17)22-19(31)18(30)16(9-28)33-22/h2-4,6-7,11-12,14,16,18-19,22,28-31H,1,5,8-10H2,(H,23,24,25)/t14?,16-,18-,19-,22-/m1/s1.

What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol?

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 457.49 g/mol, XLogP of 0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 131713010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).