M0M
Summary
Name: | (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one |
Formula: | C13 H21 N5 O2 S2 |
Formal charge: | 0 |
Formula weight: | 343.468 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one |
OpenEye OEToolkits | 2.0.7 | (8~{S})-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-8,9-dihydro-7~{H}-purin-2-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3 |
InChI | InChI | 1.03 | InChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1 |
InChIKey | InChI | 1.03 | IDPRQIKRJXLJTP-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN3CCOCC3)C1=S |
SMILES | CACTVS | 3.385 | CN1C(=O)N(C)C2=C(N[CH](N2)SCCN3CCOCC3)C1=S |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C2=C(C(=S)N(C1=O)C)N[C@@H](N2)SCCN3CCOCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3 |