2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol

C9H12ClN5O3 — CID 11076607

IUPAC2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol
SMILESNc1nc(Cl)c2ncn(COC(CO)CO)c2n1
InChIInChI=1S/C9H12ClN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,13,14)
InChIKeyWVIKNNBFRIACOB-UHFFFAOYSA-N
MW273.68 g/mol
LogP-0.61
Rot. Bonds5

About 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol

2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol (PubChem CID 11076607) has the molecular formula C9H12ClN5O3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol
PubChem CID11076607
Molecular FormulaC9H12ClN5O3
Molecular Weight273.68 g/mol
Exact Mass273.06
IUPAC Name2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol
SMILESNc1nc(Cl)c2ncn(COC(CO)CO)c2n1
InChIInChI=1S/C9H12ClN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,13,14)
InChIKeyWVIKNNBFRIACOB-UHFFFAOYSA-N
XLogP-0.61
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol?
The IUPAC name of 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol (CID 11076607) is 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol.
What is the SMILES notation for 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol?
The canonical SMILES for 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol is Nc1nc(Cl)c2ncn(COC(CO)CO)c2n1.
What is the InChIKey of 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol?
The InChIKey is WVIKNNBFRIACOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,13,14).
What are the key properties of 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol?
2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol has a molecular weight of 273.68 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-chloropurin-9-yl)methoxy]propane-1,3-diol is sourced from PubChem (CID 11076607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).