[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate

C21H21N5O11P2 — CID 53462149

IUPAC[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(OC(=O)c2cccc3ccccc23)C1O
InChIInChI=1S/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27H,8H2,(H,32,33)(H2,22,23,24)(H2,29,30,31)
InChIKeyYCSLKNYVZVBVQF-UHFFFAOYSA-N
MW581.37 g/mol
LogP1.27
Rot. Bonds8

About [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate (PubChem CID 53462149) has the molecular formula C21H21N5O11P2 and a molecular weight of 581.37 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate
PubChem CID53462149
Molecular FormulaC21H21N5O11P2
Molecular Weight581.37 g/mol
Exact Mass581.07
IUPAC Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(OC(=O)c2cccc3ccccc23)C1O
InChIInChI=1S/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27H,8H2,(H,32,33)(H2,22,23,24)(H2,29,30,31)
InChIKeyYCSLKNYVZVBVQF-UHFFFAOYSA-N
XLogP1.27
TPSA238.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.37
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate 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

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine
CID 71308559
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138756260
[[(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
ADP monopotassium
CID 86670883
[[(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
[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46936958
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
2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 54324107

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate?
The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate (CID 53462149) is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate is Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(OC(=O)c2cccc3ccccc23)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate?
The InChIKey is YCSLKNYVZVBVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27H,8H2,(H,32,33)(H2,22,23,24)(H2,29,30,31).
What are the key properties of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate?
[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate has a molecular weight of 581.37 g/mol, XLogP of 1.27, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 53462149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).