[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H27N7O14P2 — CID 59148228

IUPAC[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(O)[C@H]3O)[C@H](O)C2O)n1
InChIInChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13+,14+,15?,16?,17+,21-/m1/s1
InChIKeyLFERELMXERXKKQ-IGDIXCRNSA-N
MW663.43 g/mol
LogP-2.37
Rot. Bonds11

About [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 59148228) has the molecular formula C21H27N7O14P2 and a molecular weight of 663.43 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID59148228
Molecular FormulaC21H27N7O14P2
Molecular Weight663.43 g/mol
Exact Mass663.11
IUPAC Name[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(O)[C@H]3O)[C@H](O)C2O)n1
InChIInChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13+,14+,15?,16?,17+,21-/m1/s1
InChIKeyLFERELMXERXKKQ-IGDIXCRNSA-N
XLogP-2.37
TPSA327.27 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.43
LogP ≤ 5-2.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5S)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 71716568
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
CID 172640163
CID 172640163
[[(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,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,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
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 59148228) is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(O)[C@H]3O)[C@H](O)C2O)n1.
What is the InChIKey of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is LFERELMXERXKKQ-IGDIXCRNSA-N. The full InChI is InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13+,14+,15?,16?,17+,21-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 663.43 g/mol, XLogP of -2.37, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 59148228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).