OS3
Summary
| Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol |
| Formula: | C17 H23 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 345.462 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol |
| OpenEye OEToolkits | 2.0.6 | (3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pent-4-ynylsulfanylmethyl)pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1c2ncc(c2ncn1)CN3CC(O)C(C3)CSCCCC#C |
| InChI | InChI | 1.03 | InChI=1S/C17H23N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h1,6,11,13-14,19,23H,3-5,7-10H2,(H2,18,20,21)/t13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | QRFSYYUFBJRRLL-KGLIPLIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCC#C)C3)c[nH]c12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCC#C)C3)c[nH]c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C#CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C#CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N |
