US11453697, Example 231
PubChem CID
166177613
Structure
Molecular Formula
Synonyms
- BDBM574103
- US11453697, Example 231
- US11453697, Example 232
- US11453697, Example 233
- 2-amino-9- [(5R,7R,8R,12aR,14R,15S,15aR,16R)-14-(7- amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)- 15,16-difluoro-2,10-dioxido-2,10- disulfanyloctahydro-12H-5,8-methanofuro[3,2- l][1,3,9,11,6,2,10]tetraoxathiadiphosphacyclotetra- decin-7-yl]-1,9-dihydro-6H-purin-6-one (Diastereomer 1)
Molecular Weight
727.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2023-01-04
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation failed at generation step
9-[(1R,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C19H21F2N11O8P2S3/c20-7-6-2-37-42(35,44)39-11-5(38-17(8(11)21)32-14-9(29-30-32)13(22)24-3-25-14)1-36-41(34,43)40-12(7)18(45-6)31-4-26-10-15(31)27-19(23)28-16(10)33/h3-8,10-12,17-18H,1-2H2,(H,34,43)(H,35,44)(H2,22,24,25)(H2,23,28,33)/t5-,6-,7+,8+,10?,11-,12-,17-,18-,41?,42?/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JARFCOBSGBBWAA-SZBZBXPTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C4=NC=NC(=C4N=N3)N)F)OP(=S)(OC[C@@H]5[C@@H]([C@H]([C@@H](S5)N6C=NC7C6=NC(=N)NC7=O)OP(=O)(O1)S)F)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C19H21F2N11O8P2S3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- BDBM574103
- US11453697, Example 231
- US11453697, Example 232
- US11453697, Example 233
- 2-amino-9- [(5R,7R,8R,12aR,14R,15S,15aR,16R)-14-(7- amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)- 15,16-difluoro-2,10-dioxido-2,10- disulfanyloctahydro-12H-5,8-methanofuro[3,2- l][1,3,9,11,6,2,10]tetraoxathiadiphosphacyclotetra- decin-7-yl]-1,9-dihydro-6H-purin-6-one (Diastereomer 1)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
727.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
727.01800051 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
727.01800051 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
305Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1410
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
8
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
CONTENTS