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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Related Compounds

trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
6-chloro-9-cyclobutylpurin-2-amine
CID 14781927
(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-ol
CID 57488425
(1R,2R,6R)-2-(2,6-diaminopurin-9-yl)-6-(methylamino)cyclohexan-1-ol
CID 110129701
[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
cyclopropane;9-methylpurine-2,6-diamine
CID 142265839
1-[3-(2,6-diaminopurin-9-yl)-2-(1-hydroxyethyl)cyclobutyl]ethanol
CID 21145493
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027
[tert-butyl(diphenyl)silyl]-[(2R,5S)-5-(2,6-diaminopurin-9-yl)thiolan-2-yl]methanol
CID 57006401
2-chloro-9-(3-methylidenecyclobutyl)purin-6-amine
CID 134895588
[(1S,2R)-2-[(2,6-diaminopurin-9-yl)methyl]cyclopentyl]methanol
CID 102426371
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167

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).