[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H18N5O10P3 — CID 154937671

IUPAC[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=C)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1C
InChIInChI=1S/C14H18N5O10P3/c1-4-14(5-27-31(23,24)29-32(25,26)28-30(20,21)22)8(2)11(9(14)3)19-7-18-10-12(15)16-6-17-13(10)19/h1,6-7,9,11H,2,5H2,3H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,11+,14-/m0/s1
InChIKeyQIEIBDXBCAVKNW-PXWWUCIGSA-N
MW509.25 g/mol
LogP1.12
Rot. Bonds8

About [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 154937671) has the molecular formula C14H18N5O10P3 and a molecular weight of 509.25 g/mol. Its IUPAC name is [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID154937671
Molecular FormulaC14H18N5O10P3
Molecular Weight509.25 g/mol
Exact Mass509.03
IUPAC Name[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=C)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1C
InChIInChI=1S/C14H18N5O10P3/c1-4-14(5-27-31(23,24)29-32(25,26)28-30(20,21)22)8(2)11(9(14)3)19-7-18-10-12(15)16-6-17-13(10)19/h1,6-7,9,11H,2,5H2,3H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,11+,14-/m0/s1
InChIKeyQIEIBDXBCAVKNW-PXWWUCIGSA-N
XLogP1.12
TPSA229.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.25
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156903537
[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166976212
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 86575650
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90244142
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711791
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121245856
ATP (magnesium)
CID 171714189

Frequently Asked Questions

What is the IUPAC name of [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 154937671) is [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=C)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1C.
What is the InChIKey of [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QIEIBDXBCAVKNW-PXWWUCIGSA-N. The full InChI is InChI=1S/C14H18N5O10P3/c1-4-14(5-27-31(23,24)29-32(25,26)28-30(20,21)22)8(2)11(9(14)3)19-7-18-10-12(15)16-6-17-13(10)19/h1,6-7,9,11H,2,5H2,3H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,11+,14-/m0/s1.
What are the key properties of [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 509.25 g/mol, XLogP of 1.12, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethynyl-2-methyl-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 154937671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).