9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride

C9H14Cl2N6S — CID 141031134

IUPAC9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride
SMILESCl.Cl.Nc1nc(N)c2ncn(C3CCSC3)c2n1
InChIInChI=1S/C9H12N6S.2ClH/c10-7-6-8(14-9(11)13-7)15(4-12-6)5-1-2-16-3-5;;/h4-5H,1-3H2,(H4,10,11,13,14);2*1H
InChIKeyBXOJTRAVUKTICT-UHFFFAOYSA-N
MW309.23 g/mol
LogP1.51
Rot. Bonds1

About 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride

9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride (PubChem CID 141031134) has the molecular formula C9H14Cl2N6S and a molecular weight of 309.23 g/mol. Its IUPAC name is 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride.

Molecular Properties

Compound Name9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride
PubChem CID141031134
Molecular FormulaC9H14Cl2N6S
Molecular Weight309.23 g/mol
Exact Mass308.04
IUPAC Name9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride
SMILESCl.Cl.Nc1nc(N)c2ncn(C3CCSC3)c2n1
InChIInChI=1S/C9H12N6S.2ClH/c10-7-6-8(14-9(11)13-7)15(4-12-6)5-1-2-16-3-5;;/h4-5H,1-3H2,(H4,10,11,13,14);2*1H
InChIKeyBXOJTRAVUKTICT-UHFFFAOYSA-N
XLogP1.51
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride?
The IUPAC name of 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride (CID 141031134) is 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride.
What is the SMILES notation for 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride?
The canonical SMILES for 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride is Cl.Cl.Nc1nc(N)c2ncn(C3CCSC3)c2n1.
What is the InChIKey of 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride?
The InChIKey is BXOJTRAVUKTICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S.2ClH/c10-7-6-8(14-9(11)13-7)15(4-12-6)5-1-2-16-3-5;;/h4-5H,1-3H2,(H4,10,11,13,14);2*1H.
What are the key properties of 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride?
9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride has a molecular weight of 309.23 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(thiolan-3-yl)purine-2,6-diamine;dihydrochloride is sourced from PubChem (CID 141031134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).