2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid

C24H32ClN5O8S — CID 153461322

IUPAC2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid
SMILESC[C@]12CC3CC(Nc4nc(Cl)nc5c4ncn5[C@@H]4O[C@H](COC(=O)CS(=O)(=O)O)[C@H](O)C4O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C24H32ClN5O8S/c1-22-3-12-4-23(2,8-22)10-24(5-12,9-22)29-18-15-19(28-21(25)27-18)30(11-26-15)20-17(33)16(32)13(38-20)6-37-14(31)7-39(34,35)36/h11-13,16-17,20,32-33H,3-10H2,1-2H3,(H,27,28,29)(H,34,35,36)/t12?,13-,16+,17?,20-,22-,23+,24?/m1/s1
InChIKeyQPXPBHQALIMAEB-WCVZKJLISA-N
MW586.07 g/mol
LogP1.69
Rot. Bonds7

About 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid

2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 153461322) has the molecular formula C24H32ClN5O8S and a molecular weight of 586.07 g/mol. Its IUPAC name is 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid
PubChem CID153461322
Molecular FormulaC24H32ClN5O8S
Molecular Weight586.07 g/mol
Exact Mass585.17
IUPAC Name2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid
SMILESC[C@]12CC3CC(Nc4nc(Cl)nc5c4ncn5[C@@H]4O[C@H](COC(=O)CS(=O)(=O)O)[C@H](O)C4O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C24H32ClN5O8S/c1-22-3-12-4-23(2,8-22)10-24(5-12,9-22)29-18-15-19(28-21(25)27-18)30(11-26-15)20-17(33)16(32)13(38-20)6-37-14(31)7-39(34,35)36/h11-13,16-17,20,32-33H,3-10H2,1-2H3,(H,27,28,29)(H,34,35,36)/t12?,13-,16+,17?,20-,22-,23+,24?/m1/s1
InChIKeyQPXPBHQALIMAEB-WCVZKJLISA-N
XLogP1.69
TPSA185.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.07
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid with MolForge

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Related Compounds

3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid
CID 156682137
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22794427

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid (CID 153461322) is 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid is C[C@]12CC3CC(Nc4nc(Cl)nc5c4ncn5[C@@H]4O[C@H](COC(=O)CS(=O)(=O)O)[C@H](O)C4O)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is QPXPBHQALIMAEB-WCVZKJLISA-N. The full InChI is InChI=1S/C24H32ClN5O8S/c1-22-3-12-4-23(2,8-22)10-24(5-12,9-22)29-18-15-19(28-21(25)27-18)30(11-26-15)20-17(33)16(32)13(38-20)6-37-14(31)7-39(34,35)36/h11-13,16-17,20,32-33H,3-10H2,1-2H3,(H,27,28,29)(H,34,35,36)/t12?,13-,16+,17?,20-,22-,23+,24?/m1/s1.
What are the key properties of 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid?
2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 586.07 g/mol, XLogP of 1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 153461322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).