[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C29H40BF2N8O14P3S2 — CID 153455746

IUPAC[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCC(C)(C)SSCOC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=[N+]1[B-]2(F)F
InChIInChI=1S/C29H40BF2N8O14P3S2/c1-16-9-17(2)39-20(16)10-19-6-5-18(40(19)30(39,31)32)7-8-23(41)34-13-29(3,4)59-58-15-50-21-11-24(38-14-35-25-26(38)36-28(33)37-27(25)42)52-22(21)12-51-56(46,47)54-57(48,49)53-55(43,44)45/h5-6,9-10,14,21-22,24H,7-8,11-13,15H2,1-4H3,(H,34,41)(H,46,47)(H,48,49)(H2,43,44,45)(H3,33,36,37,42)/t21?,22-,24-/m1/s1
InChIKeyRETRJACLEDWWDG-YUWPFLFCSA-N
MW930.54 g/mol
LogP3.45
Rot. Bonds18

About [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 153455746) has the molecular formula C29H40BF2N8O14P3S2 and a molecular weight of 930.54 g/mol. Its IUPAC name is [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID153455746
Molecular FormulaC29H40BF2N8O14P3S2
Molecular Weight930.54 g/mol
Exact Mass930.14
IUPAC Name[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCC(C)(C)SSCOC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=[N+]1[B-]2(F)F
InChIInChI=1S/C29H40BF2N8O14P3S2/c1-16-9-17(2)39-20(16)10-19-6-5-18(40(19)30(39,31)32)7-8-23(41)34-13-29(3,4)59-58-15-50-21-11-24(38-14-35-25-26(38)36-28(33)37-27(25)42)52-22(21)12-51-56(46,47)54-57(48,49)53-55(43,44)45/h5-6,9-10,14,21-22,24H,7-8,11-13,15H2,1-4H3,(H,34,41)(H,46,47)(H,48,49)(H2,43,44,45)(H3,33,36,37,42)/t21?,22-,24-/m1/s1
InChIKeyRETRJACLEDWWDG-YUWPFLFCSA-N
XLogP3.45
TPSA304.91 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.54
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174035305
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174031329
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 176838032
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 174035300
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164761343
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 147088455
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 153455746) is [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCC(C)(C)SSCOC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=[N+]1[B-]2(F)F.
What is the InChIKey of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RETRJACLEDWWDG-YUWPFLFCSA-N. The full InChI is InChI=1S/C29H40BF2N8O14P3S2/c1-16-9-17(2)39-20(16)10-19-6-5-18(40(19)30(39,31)32)7-8-23(41)34-13-29(3,4)59-58-15-50-21-11-24(38-14-35-25-26(38)36-28(33)37-27(25)42)52-22(21)12-51-56(46,47)54-57(48,49)53-55(43,44)45/h5-6,9-10,14,21-22,24H,7-8,11-13,15H2,1-4H3,(H,34,41)(H,46,47)(H,48,49)(H2,43,44,45)(H3,33,36,37,42)/t21?,22-,24-/m1/s1.
What are the key properties of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 930.54 g/mol, XLogP of 3.45, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 153455746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).