3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol

C8H11N5O3 — CID 5329523

IUPAC3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol
SMILESNc1nc(OCC(O)CO)c2[nH]cnc2n1
InChIInChI=1S/C8H11N5O3/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13)
InChIKeyILOGDTWKTTVKBF-UHFFFAOYSA-N
MW225.21 g/mol
LogP-1.33
Rot. Bonds4

About 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol

3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol (PubChem CID 5329523) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol
PubChem CID5329523
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Name3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol
SMILESNc1nc(OCC(O)CO)c2[nH]cnc2n1
InChIInChI=1S/C8H11N5O3/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13)
InChIKeyILOGDTWKTTVKBF-UHFFFAOYSA-N
XLogP-1.33
TPSA130.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol?
The IUPAC name of 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol (CID 5329523) is 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol.
What is the SMILES notation for 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol?
The canonical SMILES for 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol is Nc1nc(OCC(O)CO)c2[nH]cnc2n1.
What is the InChIKey of 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol?
The InChIKey is ILOGDTWKTTVKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13).
What are the key properties of 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol?
3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol has a molecular weight of 225.21 g/mol, XLogP of -1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-7H-purin-6-yl)oxy]propane-1,2-diol is sourced from PubChem (CID 5329523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).