[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate

C17H23N6O14P3 — CID 137203008

IUPAC[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
SMILESCn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)Oc3ccc(N)cc3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C17H23N6O14P3/c1-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(34-16)6-33-38(27,28)36-40(31,32)37-39(29,30)35-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16,24-25H,6,18H2,1H3,(H5-,19,20,21,26,27,28,29,30,31,32)/t10-,12-,13-,16-/m1/s1
InChIKeyHWRUAHCBAGFMJZ-XNIJJKJLSA-N
MW628.32 g/mol
LogP-1.87
Rot. Bonds10

About [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate

[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate (PubChem CID 137203008) has the molecular formula C17H23N6O14P3 and a molecular weight of 628.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
PubChem CID137203008
Molecular FormulaC17H23N6O14P3
Molecular Weight628.32 g/mol
Exact Mass628.05
IUPAC Name[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
SMILESCn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)Oc3ccc(N)cc3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C17H23N6O14P3/c1-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(34-16)6-33-38(27,28)36-40(31,32)37-39(29,30)35-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16,24-25H,6,18H2,1H3,(H5-,19,20,21,26,27,28,29,30,31,32)/t10-,12-,13-,16-/m1/s1
InChIKeyHWRUAHCBAGFMJZ-XNIJJKJLSA-N
XLogP-1.87
TPSA307.94 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.32
LogP ≤ 5-1.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
disodium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 172641500
[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate
CID 153452605
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137136090
[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137169158
diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162321384
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849827
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821
[(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 135600367

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate (CID 137203008) is [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate is Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)Oc3ccc(N)cc3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate?
The InChIKey is HWRUAHCBAGFMJZ-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H23N6O14P3/c1-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(34-16)6-33-38(27,28)36-40(31,32)37-39(29,30)35-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16,24-25H,6,18H2,1H3,(H5-,19,20,21,26,27,28,29,30,31,32)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate?
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate has a molecular weight of 628.32 g/mol, XLogP of -1.87, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate is sourced from PubChem (CID 137203008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).