A1BBE
{(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate
| Created: | 2024-09-29 |
| Last modified: | 2025-02-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 41 |
| Chiral Atom Count | 2 |
| Bond Count | 43 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | {(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate |
| Systematic Name (OpenEye OEToolkits) | [(3~{R},4~{R})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-oxidanyl-pyrrolidin-3-yl]methyl dihydrogen phosphate |
| Formula | C12 H18 N5 O5 P |
| Molecular Weight | 343.276 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1CN(Cc2c[NH]c3c2ncnc3N)CC1O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2c(CN3C[CH](O)[CH](CO[P](O)(O)=O)C3)c[nH]c12 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)COP(=O)(O)O |
| Canonical SMILES | CACTVS | 3.385 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)c[nH]c12 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C12H18N5O5P/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(9(18)4-17)5-22-23(19,20)21/h1,6,8-9,14,18H,2-5H2,(H2,13,15,16)(H2,19,20,21)/t8-,9+/m1/s1 |
| InChIKey | InChI | 1.06 | QPUSNADQSHKIFF-BDAKNGLRSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 172651730 |
