8-Bromo-pet-cyclic gmps

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Also known as: Rp-8-br-pet-cgmp(s), Rp 8br-pet-cgmps, 172806-21-2, Lp-df003, Df-003, O874z20u79

Molecular Formula

C₁₈H₁₅BrN₅O₆PS

Molecular Weight

540.3 g/mol

InChI Key

DBYADRPTMRXVDJ-QJYCJHSLSA-N

FDA UNII

O874Z20U79

1 2D Structure

8-Bromo-pet-cyclic gmps

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H15BrN5O6PS/c19-17-21-11-14(24(17)16-12(25)13-10(29-16)7-28-31(27,32)30-13)22-18-20-9(6-23(18)15(11)26)8-4-2-1-3-5-8/h1-6,10,12-13,16,25H,7H2,(H,20,22)(H,27,32)/t10-,12-,13-,16-,31?/m1/s1

2.1.3 InChI Key

DBYADRPTMRXVDJ-QJYCJHSLSA-N

2.1.4 Canonical SMILES

C1C2C(C(C(O2)N3C4=C(C(=O)N5C=C(NC5=N4)C6=CC=CC=C6)N=C3Br)O)OP(=S)(O1)O

2.1.5 Isomeric 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)O

2.2 Other Identifiers

2.2.1 UNII

O874Z20U79

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 8-bromo-beta-phenyl-1,n(2)-ethenoguanosine 3',5'-cyclic Monophosphorothioate

2. 8-bromo-beta-phenyl-1,n(2)-ethenoguanosine 3',5'-cyclic Monophosphorothioate, (r)-isomer

3. Rp-8-br-pet-cgmp(s)

2.3.2 Depositor-Supplied Synonyms

1. Rp-8-br-pet-cgmp(s)

2. Rp 8br-pet-cgmps

3. 172806-21-2

4. Lp-df003

5. Df-003

6. O874z20u79

7. Unii-o874z20u79

8. 172806-20-1

9. 8-bromo-beta-phenyl-1,n(2)-ethenoguanosine 3',5'-cyclic Monophosphorothioate

10. 2-bromo-3,4-dihydro-3-(3,5-o-((r)-mercaptophosphinylidene)-beta-d-ribofuranosyl)-6-phenyl-9h-imidazo(1,2-a)purin-9-one

11. 9h-imidazo(1,2-a)purin-9-one, 2-bromo-3,4-dihydro-3-(3,5-o-((r)-mercaptophosphinylidene)-beta-d-ribofuranosyl)-6-phenyl-

12. (rp)-8-br-pet-cgmps

13. 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

14. Chembl1606347

15. Schembl18074118

16. Dtxsid00938213

17. 2-bromo-3,4-dihydro-3-(3,5-o-((r)-mercaptophosphinylidene)-.beta.-d-ribofuranosyl)-6-phenyl-9h-imidazo(1,2-a)purin-9-one

18. 2-bromo-3-(2,7-dihydroxy-2-sulfanylidenetetrahydro-2h,4h-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-3,4-dihydro-9h-imidazo[1,2-a]purin-9-one

19. 9h-imidazo(1,2-a)purin-9-one, 2-bromo-3,4-dihydro-3-(3,5-o-((r)-mercaptophosphinylidene)-.beta.-d-ribofuranosyl)-6-phenyl-

2.4 Create Date

2006-07-04

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅BrN₅O₆PS
Molecular Weight	540.3 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	163
Heavy Atom Count	32
Formal Charge	0
Complexity	934
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1