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

C12H16N5O11PS — CID 165429823

IUPAC2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CS(=O)(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N5O11PS/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(27-12)1-26-29(21,22)28-6(18)2-30(23,24)25/h3-5,8-9,12,19-20H,1-2H2,(H,21,22)(H2,13,14,15)(H,23,24,25)/t5-,8-,9-,12-/m1/s1
InChIKeyJYOVZZMANVQOLH-JJNLEZRASA-N
MW469.33 g/mol
LogP-2.42
Rot. Bonds7

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

2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid (PubChem CID 165429823) has the molecular formula C12H16N5O11PS and a molecular weight of 469.33 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid
PubChem CID165429823
Molecular FormulaC12H16N5O11PS
Molecular Weight469.33 g/mol
Exact Mass469.03
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CS(=O)(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N5O11PS/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(27-12)1-26-29(21,22)28-6(18)2-30(23,24)25/h3-5,8-9,12,19-20H,1-2H2,(H,21,22)(H2,13,14,15)(H,23,24,25)/t5-,8-,9-,12-/m1/s1
InChIKeyJYOVZZMANVQOLH-JJNLEZRASA-N
XLogP-2.42
TPSA246.51 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 163657419
CID 172640163
CID 172640163
sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate
CID 56846220
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 12000021
CID 12000021
[[(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
CID 131877550
CID 131877550
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid (CID 165429823) is 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CS(=O)(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid?
The InChIKey is JYOVZZMANVQOLH-JJNLEZRASA-N. The full InChI is InChI=1S/C12H16N5O11PS/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(27-12)1-26-29(21,22)28-6(18)2-30(23,24)25/h3-5,8-9,12,19-20H,1-2H2,(H,21,22)(H2,13,14,15)(H,23,24,25)/t5-,8-,9-,12-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid?
2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid has a molecular weight of 469.33 g/mol, XLogP of -2.42, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 165429823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).