Mbc-11
[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
Molecular Identity
Mbc-11
[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
PubChem CID: 44463769
2D Structure
Properties
C11H20N3O14P3
Molecular Formula
511.21
Molecular Weight
g/mol
511.0158
Exact Mass
Da
-6.1
XLogP
Drug-like (Lipinski: < 5)
279
TPSA
May have limited oral absorption
8
H-Bond Donors
14
H-Bond Acceptors
934
Complexity
SMILES
Canonical SMILES
SMILES: CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)OIsomeric SMILES
SMILES: CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)OSynonyms(20)
MBC-11(1-((((2R,3S,4S,5R)-5-(4-Amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl)oxy-hydroxy-phosphoryl)-1-hydroxy-ethyl)phosphonic acid2(1H)-PYRIMIDINONE, 4-AMINO-1-(5-O-(1,3,4,5,5-PENTAHYDROXY-4-METHYL-1,3,5-TRIOXIDO-2-OXA-1,3,5-TRIPHOSPHAPENT-1-YL)-.BETA.-D-ARABINOFURANOSYL)-2(1H)-Pyrimidinone, 4-amino-1-(5-O-(1,3,4,5,5-pentahydroxy-4-methyl-1,3,5-trioxido-2-oxa-1,3,5-triphosphapent-1-yl)-beta-D-arabinofuranosyl)-4-AMINO-1-(5-O-(1,3,4,5,5-PENTAHYDROXY-4-METHYL-1,3,5-TRIOXIDO-2-OXA-1,3,5-TRIPHOSPHAPENT-1-YL)-.BETA.-D-ARABINOFURANOSYL)-2(1H)-PYRIMIDINONE4-Amino-1-(5-O-(1,3,4,5,5-pentahydroxy-4-methyl-1,3,5-trioxido-2-oxa-1,3,5-triphosphapent-1-yl)-beta-D-arabinofuranosyl)-2(1H)-pyrimidinoneRefChem:156035Etidronate-ara-C Conjugate MBC-11Etidronate-Cytarabine Conjugate MBC-11332863-86-2UNII-4M53T688S54M53T688S5[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acidorb1709187CHEMBL4802143
Data from PubChem (NCBI)
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