[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate

C22H26F2N10O9P2 — CID 174140544

IUPAC[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1[C@H](F)[C@H](OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O2)[C@@]2(COP(=O)(O)O)C[C@H]12
InChIInChI=1S/C22H26F2N10O9P2/c23-11-1-9(42-21(11)34-8-32-14-18(26)28-6-30-20(14)34)3-40-45(38,39)43-16-12(24)15(10-2-22(10,16)4-41-44(35,36)37)33-7-31-13-17(25)27-5-29-19(13)33/h5-12,15-16,21H,1-4H2,(H,38,39)(H2,25,27,29)(H2,26,28,30)(H2,35,36,37)/t9-,10+,11+,12-,15+,16-,21+,22+/m0/s1
InChIKeyANBLSUNOOSVDHC-HOSFBUHUSA-N
MW674.46 g/mol
LogP0.97
Rot. Bonds10

About [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate (PubChem CID 174140544) has the molecular formula C22H26F2N10O9P2 and a molecular weight of 674.46 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate
PubChem CID174140544
Molecular FormulaC22H26F2N10O9P2
Molecular Weight674.46 g/mol
Exact Mass674.13
IUPAC Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1[C@H](F)[C@H](OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O2)[C@@]2(COP(=O)(O)O)C[C@H]12
InChIInChI=1S/C22H26F2N10O9P2/c23-11-1-9(42-21(11)34-8-32-14-18(26)28-6-30-20(14)34)3-40-45(38,39)43-16-12(24)15(10-2-22(10,16)4-41-44(35,36)37)33-7-31-13-17(25)27-5-29-19(13)33/h5-12,15-16,21H,1-4H2,(H,38,39)(H2,25,27,29)(H2,26,28,30)(H2,35,36,37)/t9-,10+,11+,12-,15+,16-,21+,22+/m0/s1
InChIKeyANBLSUNOOSVDHC-HOSFBUHUSA-N
XLogP0.97
TPSA270.99 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.46
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate with MolForge

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Related Compounds

[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 10373559
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663503
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
CID 139493633
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 124937531
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
[(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 149266210
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138756260

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate?
The IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate (CID 174140544) is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate.
What is the SMILES notation for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate?
The canonical SMILES for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1[C@H](F)[C@H](OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O2)[C@@]2(COP(=O)(O)O)C[C@H]12.
What is the InChIKey of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate?
The InChIKey is ANBLSUNOOSVDHC-HOSFBUHUSA-N. The full InChI is InChI=1S/C22H26F2N10O9P2/c23-11-1-9(42-21(11)34-8-32-14-18(26)28-6-30-20(14)34)3-40-45(38,39)43-16-12(24)15(10-2-22(10,16)4-41-44(35,36)37)33-7-31-13-17(25)27-5-29-19(13)33/h5-12,15-16,21H,1-4H2,(H,38,39)(H2,25,27,29)(H2,26,28,30)(H2,35,36,37)/t9-,10+,11+,12-,15+,16-,21+,22+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate?
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate has a molecular weight of 674.46 g/mol, XLogP of 0.97, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate is sourced from PubChem (CID 174140544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).