OS2
Summary
| Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol |
| Formula: | C15 H19 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 317.409 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-{[(prop-2-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-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC3CN(Cc2c1ncnc(c1nc2)N)CC3CSCC#C |
| InChI | InChI | 1.03 | InChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | MQJBNGGMAUMWEV-NEPJUHHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCC#C)C3)c[nH]c12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2c(CN3C[CH](O)[CH](CSCC#C)C3)c[nH]c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C#CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C#CCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N |
