C27H33N9O15P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)30MF
FormulaC27H33N9O15P2
IUPAC InChI Key
JFLUFWDRVAXUMI-UDQMLWBPSA-N
IUPAC InChI
InChI=1S/C27H36N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,18-21,26,32,37-43H,5-7,28H2,1-2H3,(H,44,45)(H,46,47)/t14-,15+,16+,18?,19-,20+,21+,26+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@H]([C@H](CN1C2=[N]=[C](=[N]=C([C@H]2Nc2c1cc(C)c(c2)C)O)O)O)O)CO[P@](=O)(O[P@@](=[O-])(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)[O-]
Number of atoms86
Net Charge-2
Forcefieldmultiple
Molecule ID613226
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:13:03 (hh:mm:ss)

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