[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H20N5O12P3 — CID 166976212

IUPAC[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1CO
InChIInChI=1S/C13H20N5O12P3/c1-2-13(4-28-32(24,25)30-33(26,27)29-31(21,22)23)7(3-19)9(10(13)20)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9,19H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t7-,9-,13+/m0/s1
InChIKeyGGTHWZJJVUQJEX-DXVIDONBSA-N
MW531.25 g/mol
LogP-0.12
Rot. Bonds10

About [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 166976212) has the molecular formula C13H20N5O12P3 and a molecular weight of 531.25 g/mol. Its IUPAC name is [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID166976212
Molecular FormulaC13H20N5O12P3
Molecular Weight531.25 g/mol
Exact Mass531.03
IUPAC Name[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1CO
InChIInChI=1S/C13H20N5O12P3/c1-2-13(4-28-32(24,25)30-33(26,27)29-31(21,22)23)7(3-19)9(10(13)20)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9,19H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t7-,9-,13+/m0/s1
InChIKeyGGTHWZJJVUQJEX-DXVIDONBSA-N
XLogP-0.12
TPSA266.74 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 86575650
[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156903537
[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126639500
[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154937671
[(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
[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123240122
[[(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
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121245856
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274

Frequently Asked Questions

What is the IUPAC name of [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 166976212) is [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1CO.
What is the InChIKey of [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GGTHWZJJVUQJEX-DXVIDONBSA-N. The full InChI is InChI=1S/C13H20N5O12P3/c1-2-13(4-28-32(24,25)30-33(26,27)29-31(21,22)23)7(3-19)9(10(13)20)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9,19H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t7-,9-,13+/m0/s1.
What are the key properties of [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 531.25 g/mol, XLogP of -0.12, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 166976212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).