C21H28N7O17P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3D88
FormulaC21H28N7O17P3
IUPAC InChI Key
SFBUYAULGOILPU-NNYOXOHSSA-N
IUPAC InChI
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-46(33,34)35)14(30)11(42-21)6-40-48(37,38)44-47(36,45-48)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31,37-38H,2,5-6,22H2,(H2,23,32)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)CO[P@]1(=O)OP(O1)(O)(O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID714678
Tautomer Group IDNone
Visibility Public
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1H NMR Spectrum

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Processing Information

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time4:32:05 (hh:mm:ss)

Other conformers for this molecule (1-4 of 4)

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Similar compounds (1-3 of 3)

Molid > Formula  Iupac  Atoms  Charge  Curation 
32225 C21H28N7O17P3 - 76 0 ATB
271948 C21H28N7O17P3 - 76 0 ATB
302708 C21H28N7O17P3 - 76 0 ATB
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