YBM
Summary
| Name: | [(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid |
| Formula: | C11 H18 N5 O5 P |
| Formal charge: | 0 |
| Formula weight: | 331.265 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.7 | [(3~{S})-3-[(2-azanyl-4-oxidanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-oxidanyl-butyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CCC(CO)NCc1c[NH]c2c(O)nc(N)nc21 |
| InChI | InChI | 1.03 | InChI=1S/C11H18N5O5P/c12-11-15-8-6(4-14-9(8)10(18)16-11)3-13-7(5-17)1-2-22(19,20)21/h4,7,13-14,17H,1-3,5H2,(H2,19,20,21)(H3,12,15,16,18)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | WDBHHLGLZFXXDD-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(O)c2[nH]cc(CN[C@H](CO)CC[P](O)(O)=O)c2n1 |
| SMILES | CACTVS | 3.385 | Nc1nc(O)c2[nH]cc(CN[CH](CO)CC[P](O)(O)=O)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)c(nc(n2)N)O)CN[C@@H](CCP(=O)(O)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)c(nc(n2)N)O)CNC(CCP(=O)(O)O)CO |
