[(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

C13H15FN5O13P3 — CID 129150005

IUPAC[(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
SMILESC#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@]2(CF)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@]21O
InChIInChI=1S/C13H15FN5O13P3/c1-2-11(20)10(19-5-18-6-7(15)16-4-17-8(6)19)29-12(3-14)9(13(11,12)21)30-34(25,26)32-35(27,28)31-33(22,23)24/h1,4-5,9-10,20-21H,3H2,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24)/t9?,10-,11+,12-,13+/m1/s1
InChIKeyIZNCYRSQDXBNNQ-LLUNPGSJSA-N
MW561.21 g/mol
LogP-1.53
Rot. Bonds8

About [(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

[(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 (PubChem CID 129150005) has the molecular formula C13H15FN5O13P3 and a molecular weight of 561.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129150005
Molecular FormulaC13H15FN5O13P3
Molecular Weight561.21 g/mol
Exact Mass560.99
IUPAC Name[(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
SMILESC#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@]2(CF)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@]21O
InChIInChI=1S/C13H15FN5O13P3/c1-2-11(20)10(19-5-18-6-7(15)16-4-17-8(6)19)29-12(3-14)9(13(11,12)21)30-34(25,26)32-35(27,28)31-33(22,23)24/h1,4-5,9-10,20-21H,3H2,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24)/t9?,10-,11+,12-,13+/m1/s1
InChIKeyIZNCYRSQDXBNNQ-LLUNPGSJSA-N
XLogP-1.53
TPSA279.13 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.21
LogP ≤ 5-1.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 144985511
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126723628
[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123240122
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90244142
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 11168324
[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154937671
[(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
[[(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
[[(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
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
[[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@]2(CF)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@]21O.
What is the InChIKey of [(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?
The InChIKey is IZNCYRSQDXBNNQ-LLUNPGSJSA-N. The full InChI is InChI=1S/C13H15FN5O13P3/c1-2-11(20)10(19-5-18-6-7(15)16-4-17-8(6)19)29-12(3-14)9(13(11,12)21)30-34(25,26)32-35(27,28)31-33(22,23)24/h1,4-5,9-10,20-21H,3H2,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24)/t9?,10-,11+,12-,13+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 561.21 g/mol, XLogP of -1.53, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129150005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).