[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate

C13H14FN6O6P — CID 139293778

IUPAC[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
SMILESC#C[C@]1(F)[C@H](n2cnc3c(NC)nc(N)nc32)O[C@@H]2C(OP(=O)(O)O)[C@@]21O
InChIInChI=1S/C13H14FN6O6P/c1-3-12(14)10(25-6-7(13(6,12)21)26-27(22,23)24)20-4-17-5-8(16-2)18-11(15)19-9(5)20/h1,4,6-7,10,21H,2H3,(H2,22,23,24)(H3,15,16,18,19)/t6-,7?,10-,12+,13+/m1/s1
InChIKeyBTZSINCDHWUNBU-RVJKWZOGSA-N
MW400.26 g/mol
LogP-1.09
Rot. Bonds4

About [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate

[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate (PubChem CID 139293778) has the molecular formula C13H14FN6O6P and a molecular weight of 400.26 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
PubChem CID139293778
Molecular FormulaC13H14FN6O6P
Molecular Weight400.26 g/mol
Exact Mass400.07
IUPAC Name[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
SMILESC#C[C@]1(F)[C@H](n2cnc3c(NC)nc(N)nc32)O[C@@H]2C(OP(=O)(O)O)[C@@]21O
InChIInChI=1S/C13H14FN6O6P/c1-3-12(14)10(25-6-7(13(6,12)21)26-27(22,23)24)20-4-17-5-8(16-2)18-11(15)19-9(5)20/h1,4,6-7,10,21H,2H3,(H2,22,23,24)(H3,15,16,18,19)/t6-,7?,10-,12+,13+/m1/s1
InChIKeyBTZSINCDHWUNBU-RVJKWZOGSA-N
XLogP-1.09
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate with MolForge

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Related Compounds

[(1R,3R,4R,5S)-3-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] phosphono hydrogen phosphate
CID 154993105
ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate
CID 138492451
[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 166016048
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 139293637
[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 138492522
propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 139294653
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 171572643
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol
CID 163889104
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
CID 166531568
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 155655538
[[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137482252

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate?
The IUPAC name of [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate (CID 139293778) is [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate.
What is the SMILES notation for [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate?
The canonical SMILES for [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate is C#C[C@]1(F)[C@H](n2cnc3c(NC)nc(N)nc32)O[C@@H]2C(OP(=O)(O)O)[C@@]21O.
What is the InChIKey of [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate?
The InChIKey is BTZSINCDHWUNBU-RVJKWZOGSA-N. The full InChI is InChI=1S/C13H14FN6O6P/c1-3-12(14)10(25-6-7(13(6,12)21)26-27(22,23)24)20-4-17-5-8(16-2)18-11(15)19-9(5)20/h1,4,6-7,10,21H,2H3,(H2,22,23,24)(H3,15,16,18,19)/t6-,7?,10-,12+,13+/m1/s1.
What are the key properties of [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate?
[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate has a molecular weight of 400.26 g/mol, XLogP of -1.09, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate is sourced from PubChem (CID 139293778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).