[(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

C16H19FN6O9P2 — CID 154993105

IUPAC[(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
SMILESC#C[C@]1(F)[C@H](n2cnc3c(N(C)C4CC4)nc(N)nc32)O[C@@H]2C(OP(=O)(O)OP(=O)(O)O)[C@@]21O
InChIInChI=1S/C16H19FN6O9P2/c1-3-15(17)13(30-9-10(16(9,15)24)31-34(28,29)32-33(25,26)27)23-6-19-8-11(22(2)7-4-5-7)20-14(18)21-12(8)23/h1,6-7,9-10,13,24H,4-5H2,2H3,(H,28,29)(H2,18,20,21)(H2,25,26,27)/t9-,10?,13-,15+,16+/m1/s1
InChIKeyBOSNYCGGDZEERR-XFXOVQLJSA-N
MW520.31 g/mol
LogP-0.41
Rot. Bonds7

About [(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

[(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 (PubChem CID 154993105) has the molecular formula C16H19FN6O9P2 and a molecular weight of 520.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154993105
Molecular FormulaC16H19FN6O9P2
Molecular Weight520.31 g/mol
Exact Mass520.07
IUPAC Name[(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
SMILESC#C[C@]1(F)[C@H](n2cnc3c(N(C)C4CC4)nc(N)nc32)O[C@@H]2C(OP(=O)(O)OP(=O)(O)O)[C@@]21O
InChIInChI=1S/C16H19FN6O9P2/c1-3-15(17)13(30-9-10(16(9,15)24)31-34(28,29)32-33(25,26)27)23-6-19-8-11(22(2)7-4-5-7)20-14(18)21-12(8)23/h1,6-7,9-10,13,24H,4-5H2,2H3,(H,28,29)(H2,18,20,21)(H2,25,26,27)/t9-,10?,13-,15+,16+/m1/s1
InChIKeyBOSNYCGGDZEERR-XFXOVQLJSA-N
XLogP-0.41
TPSA215.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[(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
(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 122527474
[[(2R,3S,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139294631
[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 139294621
5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol
CID 141499837
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 139293687
ethyl (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate
CID 138492519
2,2-dimethylpropyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134225672
ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(phenylsulfanylmethyl)phosphoryl]amino]propanoate
CID 138492457
[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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 138492458
6-N-cyclopropyl-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 134165947

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C[C@]1(F)[C@H](n2cnc3c(N(C)C4CC4)nc(N)nc32)O[C@@H]2C(OP(=O)(O)OP(=O)(O)O)[C@@]21O.
What is the InChIKey of [(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?
The InChIKey is BOSNYCGGDZEERR-XFXOVQLJSA-N. The full InChI is InChI=1S/C16H19FN6O9P2/c1-3-15(17)13(30-9-10(16(9,15)24)31-34(28,29)32-33(25,26)27)23-6-19-8-11(22(2)7-4-5-7)20-14(18)21-12(8)23/h1,6-7,9-10,13,24H,4-5H2,2H3,(H,28,29)(H2,18,20,21)(H2,25,26,27)/t9-,10?,13-,15+,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 520.31 g/mol, XLogP of -0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154993105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).