1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid

C21H29N6O15P2+ — CID 163126946

IUPAC1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC([NH+]3C=CC=C(C(=O)O)C3)C(O)C2O)C(O)C1O
InChIInChI=1S/C21H28N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-3,7-8,10-11,13-16,19-20,28-31H,4-6H2,(H,32,33)(H,34,35)(H,36,37)(H2,22,23,24)/p+1
InChIKeyDQWQMDJDKATLAU-UHFFFAOYSA-O
MW667.44 g/mol
LogP-3.85
Rot. Bonds11

About 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid

1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid (PubChem CID 163126946) has the molecular formula C21H29N6O15P2+ and a molecular weight of 667.44 g/mol. Its IUPAC name is 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
PubChem CID163126946
Molecular FormulaC21H29N6O15P2+
Molecular Weight667.44 g/mol
Exact Mass667.12
IUPAC Name1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC([NH+]3C=CC=C(C(=O)O)C3)C(O)C2O)C(O)C1O
InChIInChI=1S/C21H28N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-3,7-8,10-11,13-16,19-20,28-31H,4-6H2,(H,32,33)(H,34,35)(H,36,37)(H2,22,23,24)/p+1
InChIKeyDQWQMDJDKATLAU-UHFFFAOYSA-O
XLogP-3.85
TPSA313.03 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.44
LogP ≤ 5-3.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid with MolForge

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Related Compounds

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
ATP (magnesium)
CID 171714189
CID 11593413
CID 11593413
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
CID 12000021
CID 12000021
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid (CID 163126946) is 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid is Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC([NH+]3C=CC=C(C(=O)O)C3)C(O)C2O)C(O)C1O.
What is the InChIKey of 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid?
The InChIKey is DQWQMDJDKATLAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-3,7-8,10-11,13-16,19-20,28-31H,4-6H2,(H,32,33)(H,34,35)(H,36,37)(H2,22,23,24)/p+1.
What are the key properties of 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid?
1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid has a molecular weight of 667.44 g/mol, XLogP of -3.85, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 163126946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).