Molecules/3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
Molecular Identity
3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
PubChem CID: 6913617
2D Structure
Properties
C18H15BrN5O6PS
Molecular Formula
540.30
Molecular Weight
g/mol
538.9664
Exact Mass
Da
1.4
XLogP
Drug-like (Lipinski: < 5)
163
TPSA
May have limited oral absorption
3
H-Bond Donors
9
H-Bond Acceptors
934
Complexity
SMILES
Canonical SMILES
SMILES: C1C2C(C(C(O2)N3C4=C(C(=O)N5C=C(NC5=N4)C6=CC=CC=C6)N=C3Br)O)OP(=S)(O1)OIsomeric SMILES
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N5C=C(NC5=N4)C6=CC=CC=C6)N=C3Br)O)OP(=S)(O1)OSynonyms(20)
RP 8Br-pet-cgmpsRp-8-Br-Pet-cgmp(S)172806-21-2LP-DF003DF-003172806-20-1O874Z20U79UNII-O874Z20U793-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one8-Bromo-beta-phenyl-1,N(2)-ethenoguanosine 3',5'-cyclic monophosphorothioate2-Bromo-3,4-dihydro-3-(3,5-O-((R)-mercaptophosphinylidene)-beta-D-ribofuranosyl)-6-phenyl-9H-imidazo(1,2-a)purin-9-one9H-Imidazo(1,2-a)purin-9-one, 2-bromo-3,4-dihydro-3-(3,5-O-((R)-mercaptophosphinylidene)-beta-D-ribofuranosyl)-6-phenyl-Guanosine 3,5-cyclic Monophosphorothioate, beta-Phenyl-1,N2-etheno-8-bromo-, Rp-Isomer, Sodium Salt - CAS 172806-20-1 - Calbiochem8-Bromo-pet-cyclic gmpsRp-8-bromo-PET-Cyclic GMPS sodium salt
Data from PubChem (NCBI)
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Molecular Structure
3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
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Drug Network
Trials and conditions connected to 3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
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