2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol

C9H14N6O3 — CID 22160562

IUPAC2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol
SMILESNc1nc(N)c2ncn(OCC(CO)CO)c2n1
InChIInChI=1S/C9H14N6O3/c10-7-6-8(14-9(11)13-7)15(4-12-6)18-3-5(1-16)2-17/h4-5,16-17H,1-3H2,(H4,10,11,13,14)
InChIKeyFRWUZCPAFNWFGA-UHFFFAOYSA-N
MW254.25 g/mol
LogP-1.98
Rot. Bonds5

About 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol

2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol (PubChem CID 22160562) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol
PubChem CID22160562
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol
SMILESNc1nc(N)c2ncn(OCC(CO)CO)c2n1
InChIInChI=1S/C9H14N6O3/c10-7-6-8(14-9(11)13-7)15(4-12-6)18-3-5(1-16)2-17/h4-5,16-17H,1-3H2,(H4,10,11,13,14)
InChIKeyFRWUZCPAFNWFGA-UHFFFAOYSA-N
XLogP-1.98
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol?
The IUPAC name of 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol (CID 22160562) is 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol.
What is the SMILES notation for 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol?
The canonical SMILES for 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol is Nc1nc(N)c2ncn(OCC(CO)CO)c2n1.
What is the InChIKey of 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol?
The InChIKey is FRWUZCPAFNWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O3/c10-7-6-8(14-9(11)13-7)15(4-12-6)18-3-5(1-16)2-17/h4-5,16-17H,1-3H2,(H4,10,11,13,14).
What are the key properties of 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol?
2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol has a molecular weight of 254.25 g/mol, XLogP of -1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-diaminopurin-9-yl)oxymethyl]propane-1,3-diol is sourced from PubChem (CID 22160562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).