[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid

C14H21N6O12P3 — CID 45271110

IUPAC[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid
SMILESC#CCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N6O12P3/c1-2-3-4-19-33(23,24)31-35(27,28)32-34(25,26)29-5-8-10(21)11(22)14(30-8)20-7-18-9-12(15)16-6-17-13(9)20/h1,6-8,10-11,14,21-22H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,17)(H2,19,23,24)/t8-,10-,11-,14-/m1/s1
InChIKeyYBCXDDRIWGFCTG-IDTAVKCVSA-N
MW558.27 g/mol
LogP-1.01
Rot. Bonds11

About [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid

[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid (PubChem CID 45271110) has the molecular formula C14H21N6O12P3 and a molecular weight of 558.27 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid.

Molecular Properties

Compound Name[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid
PubChem CID45271110
Molecular FormulaC14H21N6O12P3
Molecular Weight558.27 g/mol
Exact Mass558.04
IUPAC Name[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid
SMILESC#CCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N6O12P3/c1-2-3-4-19-33(23,24)31-35(27,28)32-34(25,26)29-5-8-10(21)11(22)14(30-8)20-7-18-9-12(15)16-6-17-13(9)20/h1,6-8,10-11,14,21-22H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,17)(H2,19,23,24)/t8-,10-,11-,14-/m1/s1
InChIKeyYBCXDDRIWGFCTG-IDTAVKCVSA-N
XLogP-1.01
TPSA270.93 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.27
LogP ≤ 5-1.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 172640163
CID 172640163
[[[(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
[[(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
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
CID 11593413
CID 11593413
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
[[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hept-6-ynoate
CID 59701663

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid?
The IUPAC name of [[[(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) is [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid.
What is the SMILES notation for [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid?
The canonical SMILES for [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid is C#CCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid?
The InChIKey is YBCXDDRIWGFCTG-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H21N6O12P3/c1-2-3-4-19-33(23,24)31-35(27,28)32-34(25,26)29-5-8-10(21)11(22)14(30-8)20-7-18-9-12(15)16-6-17-13(9)20/h1,6-8,10-11,14,21-22H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,17)(H2,19,23,24)/t8-,10-,11-,14-/m1/s1.
What are the key properties of [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid?
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid has a molecular weight of 558.27 g/mol, XLogP of -1.01, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid is sourced from PubChem (CID 45271110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).