Pemulen TR 2
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
Molecular Identity
Pemulen TR 2
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
PubChem CID: 444188
2D Structure
Properties
C27H34N9O15P2+
Molecular Formula
786.60
Molecular Weight
g/mol
786.1650
Exact Mass
Da
-5
XLogP
Drug-like (Lipinski: < 5)
357
TPSA
May have limited oral absorption
10
H-Bond Donors
20
H-Bond Acceptors
1440
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)OIsomeric SMILES
SMILES: CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)OSynonyms(9)
145687-02-1Pemulen TR 2RefChem:859197DTXSID001054797Flavin-N7 protonated-adenine dinucleotide[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphateFAB16372-04-6SCHEMBL30887257
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Pemulen TR 2
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