N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid

C13H23N6O13P3 — CID 58352444

IUPACN-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
SMILESNCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c2N=C(N)CC3=O)C(O)C1O
InChIInChI=1S/C13H23N6O13P3/c14-1-2-17-33(23,24)31-35(27,28)32-34(25,26)29-4-7-10(21)11(22)13(30-7)19-5-16-9-6(20)3-8(15)18-12(9)19/h5,7,10-11,13,21-22H,1-4,14H2,(H2,15,18)(H,25,26)(H,27,28)(H2,17,23,24)
InChIKeyFOFGWLXSNQVYJF-UHFFFAOYSA-N
MW564.28 g/mol
LogP-2.02
Rot. Bonds11

About N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid

N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid (PubChem CID 58352444) has the molecular formula C13H23N6O13P3 and a molecular weight of 564.28 g/mol. Its IUPAC name is N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
PubChem CID58352444
Molecular FormulaC13H23N6O13P3
Molecular Weight564.28 g/mol
Exact Mass564.05
IUPAC NameN-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
SMILESNCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c2N=C(N)CC3=O)C(O)C1O
InChIInChI=1S/C13H23N6O13P3/c14-1-2-17-33(23,24)31-35(27,28)32-34(25,26)29-4-7-10(21)11(22)13(30-7)19-5-16-9-6(20)3-8(15)18-12(9)19/h5,7,10-11,13,21-22H,1-4,14H2,(H2,15,18)(H,25,26)(H,27,28)(H2,17,23,24)
InChIKeyFOFGWLXSNQVYJF-UHFFFAOYSA-N
XLogP-2.02
TPSA300.60 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.28
LogP ≤ 5-2.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid with MolForge

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Related Compounds

[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid
CID 45271110
[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid
CID 176826330
CID 172640163
CID 172640163
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
[(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,3R,4R,5R)-2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 159875610
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71776356
[[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[3,4-dihydroxy-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[3-hydroxy-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 158102814
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172642320

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The IUPAC name of N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid (CID 58352444) is N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid.
What is the SMILES notation for N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The canonical SMILES for N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid is NCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c2N=C(N)CC3=O)C(O)C1O.
What is the InChIKey of N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The InChIKey is FOFGWLXSNQVYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N6O13P3/c14-1-2-17-33(23,24)31-35(27,28)32-34(25,26)29-4-7-10(21)11(22)13(30-7)19-5-16-9-6(20)3-8(15)18-12(9)19/h5,7,10-11,13,21-22H,1-4,14H2,(H2,15,18)(H,25,26)(H,27,28)(H2,17,23,24).
What are the key properties of N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid has a molecular weight of 564.28 g/mol, XLogP of -2.02, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-[[[5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid is sourced from PubChem (CID 58352444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).