VKS
Summary
| Name: | (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
| Formula: | C18 H24 Cl N7 O S |
| Formal charge: | 0 |
| Formula weight: | 421.947 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{S})-8-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | UCJZOKGUEJUNIO-IINYFYTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[C@@H]1N |
| SMILES | CACTVS | 3.385 | C[CH]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[CH]1N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H](C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)N)CO1)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)N)CO1)N |
