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42E : Summary
Code ![](/pdbe/static/images/help.png)
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42E
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C8 H12 N3 O6 P S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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309.236 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2 |
SMILES
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CACTVS |
3.385 |
NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(O)=O)O2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C1C(OC(S1)COP(=O)(O)O)N2C=CC(=NC2=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C1[C@H](O[C@H](S1)COP(=O)(O)O)N2C=CC(=NC2=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H12N3O6PS/c9-5-1-2-11(8(12)10-5)6-4-19-7(17-6)3-16-18(13,14)15/h1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WUMZLKDCOINBEA-NKWVEPMBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (19 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-01-29
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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