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

C12H17FN5O11P3 — CID 139293723

IUPAC[(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC[C@@H]1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@@]2(O)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]12
InChIInChI=1S/C12H17FN5O11P3/c1-4-5-9(27-31(23,24)29-32(25,26)28-30(20,21)22)12(5,19)8(13)7(4)18-3-17-6-10(14)15-2-16-11(6)18/h2-5,7-9,19H,1H3,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t4-,5+,7+,8+,9?,12+/m0/s1
InChIKeyLNJGCLIVKJMVQX-SINHOVFNSA-N
MW519.21 g/mol
LogP0.01
Rot. Bonds7

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

[(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 139293723) has the molecular formula C12H17FN5O11P3 and a molecular weight of 519.21 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID139293723
Molecular FormulaC12H17FN5O11P3
Molecular Weight519.21 g/mol
Exact Mass519.01
IUPAC Name[(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC[C@@H]1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@@]2(O)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]12
InChIInChI=1S/C12H17FN5O11P3/c1-4-5-9(27-31(23,24)29-32(25,26)28-30(20,21)22)12(5,19)8(13)7(4)18-3-17-6-10(14)15-2-16-11(6)18/h2-5,7-9,19H,1H3,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t4-,5+,7+,8+,9?,12+/m0/s1
InChIKeyLNJGCLIVKJMVQX-SINHOVFNSA-N
XLogP0.01
TPSA249.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 166711759
[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 129150005
[[(1R,3R,4S,7S)-3-(6-aminopurin-9-yl)-7-fluoro-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125328
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123240122
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154937671
propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate
CID 139294414
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711791
[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90244142
[(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 163820598
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 86575650

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 139293723) is [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is C[C@@H]1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@@]2(O)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]12.
What is the InChIKey of [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is LNJGCLIVKJMVQX-SINHOVFNSA-N. The full InChI is InChI=1S/C12H17FN5O11P3/c1-4-5-9(27-31(23,24)29-32(25,26)28-30(20,21)22)12(5,19)8(13)7(4)18-3-17-6-10(14)15-2-16-11(6)18/h2-5,7-9,19H,1H3,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t4-,5+,7+,8+,9?,12+/m0/s1.
What are the key properties of [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 519.21 g/mol, XLogP of 0.01, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 139293723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).