(3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol

C13H20N6O3S — CID 131844012

IUPAC(3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESCSc1nc(N(C)C)c2ncn(C3O[C@H](CO)[C@@H](N)[C@@H]3O)c2n1
InChIInChI=1S/C13H20N6O3S/c1-18(2)10-8-11(17-13(16-10)23-3)19(5-15-8)12-9(21)7(14)6(4-20)22-12/h5-7,9,12,20-21H,4,14H2,1-3H3/t6-,7-,9+,12?/m1/s1
InChIKeyKBWHZOQCZQTGCG-UNZZJVLLSA-N
MW340.41 g/mol
LogP-0.81
Rot. Bonds4

About (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol

(3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 131844012) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
PubChem CID131844012
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC Name(3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESCSc1nc(N(C)C)c2ncn(C3O[C@H](CO)[C@@H](N)[C@@H]3O)c2n1
InChIInChI=1S/C13H20N6O3S/c1-18(2)10-8-11(17-13(16-10)23-3)19(5-15-8)12-9(21)7(14)6(4-20)22-12/h5-7,9,12,20-21H,4,14H2,1-3H3/t6-,7-,9+,12?/m1/s1
InChIKeyKBWHZOQCZQTGCG-UNZZJVLLSA-N
XLogP-0.81
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034970
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(2R,3R,4S,5R)-2-[6-(N-ethylanilino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126713686
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 67910456
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]urea
CID 175601056
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol
CID 166485144
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-3-methylbut-2-enyl)amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 175881739
(2R,3R,4R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 12800105

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol (CID 131844012) is (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol is CSc1nc(N(C)C)c2ncn(C3O[C@H](CO)[C@@H](N)[C@@H]3O)c2n1.
What is the InChIKey of (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KBWHZOQCZQTGCG-UNZZJVLLSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-18(2)10-8-11(17-13(16-10)23-3)19(5-15-8)12-9(21)7(14)6(4-20)22-12/h5-7,9,12,20-21H,4,14H2,1-3H3/t6-,7-,9+,12?/m1/s1.
What are the key properties of (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
(3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 340.41 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-amino-2-[6-(dimethylamino)-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 131844012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).