(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H25N7O4 — CID 151710645

About (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 151710645) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 151710645
• Molecular Formula: C19H25N7O4
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.20
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: NCc1ccc(CCNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C19H25N7O4/c20-7-11-3-1-10(2-4-11)5-6-22-19-25-13-16(21)23-9-24-17(13)26(19)18-15(29)14(28)12(8-27)30-18/h1-4,9,12,14-15,18,27-29H,5-8,20H2,(H,22,25)(H2,21,23,24)/t12-,14-,15-,18-/m1/s1
• InChIKey: RGMIMJNNFSIQAJ-SCFUHWHPSA-N
• XLogP: -0.87
• TPSA: 177.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 151710645) is (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is NCc1ccc(CCNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is RGMIMJNNFSIQAJ-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H25N7O4/c20-7-11-3-1-10(2-4-11)5-6-22-19-25-13-16(21)23-9-24-17(13)26(19)18-15(29)14(28)12(8-27)30-18/h1-4,9,12,14-15,18,27-29H,5-8,20H2,(H,22,25)(H2,21,23,24)/t12-,14-,15-,18-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 415.45 g/mol, XLogP of -0.87, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 151710645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).