SSI
[(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
| Created: | 2010-09-27 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 38 |
| Chiral Atom Count | 1 |
| Bond Count | 39 |
| Aromatic Bond Count | 5 |
Chemical Component Summary | |
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| Name | [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid |
| Synonyms | S-SerMe-ImmH phosphonate |
| Systematic Name (OpenEye OEToolkits) | [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid |
| Formula | C11 H17 N4 O5 P |
| Molecular Weight | 316.25 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CCC(NCc2c1N=CNC(=O)c1nc2)CO |
| SMILES | CACTVS | 3.370 | OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1c(c2c([nH]1)C(=O)NC=N2)CNC(CCP(=O)(O)O)CO |
| Canonical SMILES | CACTVS | 3.370 | OC[C@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | c1c(c2c([nH]1)C(=O)NC=N2)CN[C@@H](CCP(=O)(O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | YYXVNWBGVIIBOW-QMMMGPOBSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL2414636 |
| PubChem | 135566536, 53364404 |
| ChEMBL | CHEMBL2414636 |
