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N-phosphocreatinate(2-)

AlkaPlorer ID: AK004302

Synonym: 'Creatine phosphate', 'N-Phosphorylcreatine', 'N-phosphocreatine dianion', 'Creatine phosphic acid', 'Phosphocreatine', 'N-Phosphocreatine', 'N-phosphocreatinate', 'N(omega)-phosphonocreatine', 'N-(N-phosphonoamido)sarcosine', 'N-(Phosphonoamidino)sarcosine', 'phosphorylcreatine', '{imino(phosphonoamino)methyl(methyl)amino}acetic acid', 'N-phosphocreatine'

IUPAC Name: 2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid

Structure

SMILES: CN(CC(=O)O)C(N)=NP(=O)([O-])[O-]

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InChI: 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)/p-2

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InChIKey: DRBBFCLWYRJSJZ-UHFFFAOYSA-L

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Properties Information

Molecule Weight: 209.098

TPSA？: 142.11

MolLogP？: -2.853799999999999

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
None Unchecked Activity None None 10.1016/j.bmc.2013.12.006

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010444 CN(CC(=O)O)C(=N)N>>CN(CC(=O)O)C(=N)NP(=O)(O)O CREATINE-KINASE-RXN
AKRT010449 CN(CC(=O)O)C(=N)NP(=O)(O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CN(CC(=O)O)C(=N)N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT010450 CN(CC(=O)O)C(=N)NP(=O)(O)O>>CN(CC(=O)O)C(=N)N PHOSPHOAMIDASE-RXN
AKRT010451 CN(CC(=O)O)C(=N)NP(=O)(O)O>>CN1CC(=O)N(P(=O)(O)O)C1=N RXN-22062
AKRT010452 CN(CC(=O)O)C(=N)NP(=O)(O)O>>CN1CC(=O)NC1=N R07420