3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol

C9H13N5O2S — CID 14555961

IUPAC3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol
SMILESCSc1nc(N)c2ncn(CC(O)CO)c2n1
InChIInChI=1S/C9H13N5O2S/c1-17-9-12-7(10)6-8(13-9)14(4-11-6)2-5(16)3-15/h4-5,15-16H,2-3H2,1H3,(H2,10,12,13)
InChIKeyTVEDKTJBLSPYDG-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.52
Rot. Bonds4

About 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol

3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol (PubChem CID 14555961) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol
PubChem CID14555961
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol
SMILESCSc1nc(N)c2ncn(CC(O)CO)c2n1
InChIInChI=1S/C9H13N5O2S/c1-17-9-12-7(10)6-8(13-9)14(4-11-6)2-5(16)3-15/h4-5,15-16H,2-3H2,1H3,(H2,10,12,13)
InChIKeyTVEDKTJBLSPYDG-UHFFFAOYSA-N
XLogP-0.52
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxybutanoic acid
CID 160816637
2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol
CID 14035870
[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 14555969
2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
CID 15516211
3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol
CID 11809933
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-ol
CID 67450867
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(2R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
CID 168894612
4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol
CID 175623500
2-[(2-amino-6-hydrazinylpurin-9-yl)methyl]propane-1,3-diol
CID 15516210
(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol
CID 166106685

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol?
The IUPAC name of 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol (CID 14555961) is 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol.
What is the SMILES notation for 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol?
The canonical SMILES for 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol is CSc1nc(N)c2ncn(CC(O)CO)c2n1.
What is the InChIKey of 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol?
The InChIKey is TVEDKTJBLSPYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-17-9-12-7(10)6-8(13-9)14(4-11-6)2-5(16)3-15/h4-5,15-16H,2-3H2,1H3,(H2,10,12,13).
What are the key properties of 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol?
3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol has a molecular weight of 255.30 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol is sourced from PubChem (CID 14555961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).