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XMP : Summary
Code
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XMP
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One-letter code
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X
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Molecule name
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XANTHOSINE-5'-MONOPHOSPHATE
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Synonyms
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5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
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Systematic names
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Formula
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C10 H14 N4 O9 P
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Formal charge
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1
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Molecular weight
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365.213 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3 |
SMILES
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CACTVS |
3.341 |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1[nH+]c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O |
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IUPAC InChI | InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1 |
IUPAC InChI key | DCTLYFZHFGENCW-UUOKFMHZSA-O |
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wwPDB Information |
Atom count
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38 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-12
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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