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4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-)

AlkaPlorer ID: AK006945

Synonym: '', '2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate', '(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate', '4-amino-2-methyl-5-diphosphooxymethylpyrimidine', '4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine trianion', '4-amino-2-methyl-5-(diphosphooxymethyl)pyrimidine', '4-Amino-2-methyl-5-diphosphomethylpyrimidine', '4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate'

IUPAC Name: (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate

Structure

SMILES: CC1=NC=C(COP(=O)(O)OP(=O)(O)O)C(N)=N1

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InChI: InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)

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InChIKey: AGQJQCFEPUVXNK-UHFFFAOYSA-N

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Reference

PubChem CID: 217

CAS: 841-01-0

NPASS: NPC326697

COCONUT: CNP0193301.1

Properties Information

Molecule Weight: 299.11600000000004

TPSA？: 165.09000000000003

MolLogP？: 0.0935199999999999

Number of H-Donors: 4

Number of H-Acceptors: 7

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001308 C#[O+].Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.O=CO>>Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MNXR162307
AKRT001309 C#[O+].Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.O=CO>>Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MNXR162308
AKRT007021 CC1=N[C@@H](C(=O)O)S/C1=C\COP(=O)(O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1 RXN-12611
AKRT012352 CSCC[C@H](N)C(=O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNXR162307
AKRT015260 Cc1nc(C(=O)O)sc1CCOP(=O)(O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1.O=C=O None
AKRT015261 Cc1nc(C(=O)O)sc1CCOP(=O)(O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1 RXN-12610
AKRT015262 Cc1nc(C(=O)O)sc1CCOP(=O)(O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.O=C=O None
AKRT015314 Cc1ncc(COP(=O)(O)O)c(=N)[nH]1>>Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1 enzymemap_44714
AKRT015374 Cc1ncc(COP(=O)(O)O)c(N)n1>>Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1 PYRIMSYN3-RXN
AKRT015375 Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1.Cc1nc(C(=O)O)sc1CCOP(=O)(O)O>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1 enzymemap_40387
AKRT015376 Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1.Cc1ncsc1CCOP(=O)(O)O>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1 None
AKRT015377 Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.Cc1nc(C(=O)O)sc1CCOP(=O)(O)O>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1 enzymemap_40387
AKRT015378 Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.Cc1ncsc1CCOP(=O)(O)O>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1 R03223
AKRT015379 Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1>>Cc1ncc(COP(=O)(O)O)c(N)n1 RXN0-3543
AKRT015442 Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1>>Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1.Cc1ncsc1CCOP(=O)(O)O None
AKRT015448 Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1>>Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.Cc1ncsc1CCOP(=O)(O)O None
AKRT015486 Cc1ncsc1CCOP(=O)(O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1 enzymemap_40385
AKRT015487 Cc1ncsc1CCOP(=O)(O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1 enzymemap_40385