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F5G : Summary
Code
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F5G
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One-letter code
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X
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Molecule name
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(2R,3R,4S,5R,6S)-3-(acetylamino)-5-(formylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
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Systematic names
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Formula
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C18 H28 N4 O16 P2
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Formal charge
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0
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Molecular weight
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618.38 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(OP(OP(OC1C(NC(=O)C)C(C(NC=O)C(C)O1)O)(=O)O)(O)=O)C3C(C(C(N2C(NC(C=C2)=O)=O)O3)O)O |
SMILES
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CACTVS |
3.385 |
C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)[CH]1NC=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC=O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC=O |
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IUPAC InChI | InChI=1S/C18H28N4O16P2/c1-7-11(19-6-23)14(27)12(20-8(2)24)17(35-7)37-40(32,33)38-39(30,31)34-5-9-13(26)15(28)16(36-9)22-4-3-10(25)21-18(22)29/h3-4,6-7,9,11-17,26-28H,5H2,1-2H3,(H,19,23)(H,20,24)(H,30,31)(H,32,33)(H,21,25,29)/t7-,9+,11-,12+,13+,14-,15+,16+,17+/m0/s1 |
IUPAC InChI key | MNNFOPXYMSSSNV-XQDVVILDSA-N |
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wwPDB Information |
Atom count
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68 (40 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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2018-02-28
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Last modified at
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2018-10-12
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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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