2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H21N5O5 — CID 14888630

About 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 14888630) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 14888630
• Molecular Formula: C19H21N5O5
• Molecular Weight: 399.41 g/mol
• Exact Mass: 399.15
• IUPAC Name: 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: OCC1OC(n2cnc3c(NC4CCc5cc(O)ccc54)ncnc32)C(O)C1O
• InChI: InChI=1S/C19H21N5O5/c25-6-13-15(27)16(28)19(29-13)24-8-22-14-17(20-7-21-18(14)24)23-12-4-1-9-5-10(26)2-3-11(9)12/h2-3,5,7-8,12-13,15-16,19,25-28H,1,4,6H2,(H,20,21,23)
• InChIKey: VGUMDIPNXQFLGI-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 145.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 14888630) is 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OCC1OC(n2cnc3c(NC4CCc5cc(O)ccc54)ncnc32)C(O)C1O.

What is the InChIKey of 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is VGUMDIPNXQFLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c25-6-13-15(27)16(28)19(29-13)24-8-22-14-17(20-7-21-18(14)24)23-12-4-1-9-5-10(26)2-3-11(9)12/h2-3,5,7-8,12-13,15-16,19,25-28H,1,4,6H2,(H,20,21,23).

What are the key properties of 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 399.41 g/mol, XLogP of 0.24, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 14888630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).