Rivipansel
(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[[2-[2-[2-oxo-2-[(3,6,8-trisulfonaphthalen-1-yl)amino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
Molecular Identity
Rivipansel
(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[[2-[2-[2-oxo-2-[(3,6,8-trisulfonaphthalen-1-yl)amino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID: 44232546
2D Structure
Properties
C58H74N6O31S3
Molecular Formula
1447.40
Molecular Weight
g/mol
1446.3561
Exact Mass
Da
-2.6
XLogP
Drug-like (Lipinski: < 5)
592
TPSA
May have limited oral absorption
15
H-Bond Donors
31
H-Bond Acceptors
3190
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(C(C(O1)OC2C(CC(CC2OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)O)OC(=O)C5=CC=CC=C5)C(=O)NCCNC(=O)COCCOCC(=O)NC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C=C7S(=O)(=O)O)S(=O)(=O)O)NC(=O)C8=CC(=O)NC(=O)N8)O)O)OIsomeric SMILES
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](C[C@H](C[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)OC(=O)C5=CC=CC=C5)C(=O)NCCNC(=O)COCCOCC(=O)NC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C=C7S(=O)(=O)O)S(=O)(=O)O)NC(=O)C8=CC(=O)NC(=O)N8)O)O)OSynonyms(20)
RivipanselGMI-1070927881-99-0PF-064600314B115V09LB(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[[2-[2-[2-oxo-2-[(3,6,8-trisulfonaphthalen-1-yl)amino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acidDTXSID90239140rivipanselum(2S)-2-((2R,3R,4S,5S,6R)-3-benzoyloxy-2-((1R,2R,3S,5R)-3-((2,4-dioxo-1H-pyrimidine-6-carbonyl)amino)-5-(2-((2-(2-(2-oxo-2-((3,6,8-trisulfonaphthalen-1-yl)amino)ethoxy)ethoxy)acetyl)amino)ethylcarbamoyl)-2-((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy-3-cyclohexylpropanoic acidRefChem:930791DTXCID10161631(S)-2-(((2R,3R,4S,5S,6R)-3-(Benzoyloxy)-2-(((1R,2R,3S,5R)-3-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-5-((2-(2-(2-(2-oxo-2-((3,6,8-trisulfonaphthalen-1-yl)amino)ethoxy)ethoxy)acetamido)ethyl)carbamoyl)-2-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-Rivipansel [USAN]Rivipansel [USAN:INN]UNII-4B115V09LB
Data from PubChem (NCBI)
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