Structural Complex
Chemical ID: XDC
IUPAC Name: Phosphocreatine
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C4 H10 N3 O5 P
Molecular weight: 211.113
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 4
Rotatable Bonds: 6
Heavy Atoms: 13
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-methyl-N-(N'-phosphonocarbamimidoyl)glycine
OpenEye OEToolkits 2.0.7 2-[methyl-(~{N}'-phosphonocarbamimidoyl)amino]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N/C(=N/P(=O)(O)O)N(C)CC(=O)O
InChI InChI 1.06 InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
InChIKey InChI 1.06 DRBBFCLWYRJSJZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN(CC(O)=O)C(N)=N[P](O)(O)=O
SMILES CACTVS 3.385 CN(CC(O)=O)C(N)=N[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN(CC(=O)O)C(=NP(=O)(O)O)N
SMILES OpenEye OEToolkits 2.0.7 CN(CC(=O)O)C(=NP(=O)(O)O)N
Chemical Database Mapping
Database Reference ID
DrugBank DB13191
PubChem 5359254,587,9548602
ChEBI 17287
ZINC ZINC000003869774
SureChEMBL SCHEMBL24116748,SCHEMBL65424
HMDB HMDB0001511
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