6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid

C22H24N6O4S — CID 58483959

IUPAC6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid
SMILESCN(C)c1ccc2cc(S(=O)(=O)O)cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C22H24N6O4S/c1-27(2)15-6-5-14-8-17(33(29,30)31)10-19(18(14)9-15)32-11-16-4-3-7-28(16)22-20-21(24-12-23-20)25-13-26-22/h5-6,8-10,12-13,16H,3-4,7,11H2,1-2H3,(H,29,30,31)(H,23,24,25,26)/t16-/m1/s1
InChIKeyFEACCDIXGWSQBA-MRXNPFEDSA-N
MW468.54 g/mol
LogP2.87
Rot. Bonds6

About 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid

6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid (PubChem CID 58483959) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid
PubChem CID58483959
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid
SMILESCN(C)c1ccc2cc(S(=O)(=O)O)cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C22H24N6O4S/c1-27(2)15-6-5-14-8-17(33(29,30)31)10-19(18(14)9-15)32-11-16-4-3-7-28(16)22-20-21(24-12-23-20)25-13-26-22/h5-6,8-10,12-13,16H,3-4,7,11H2,1-2H3,(H,29,30,31)(H,23,24,25,26)/t16-/m1/s1
InChIKeyFEACCDIXGWSQBA-MRXNPFEDSA-N
XLogP2.87
TPSA124.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid?
The IUPAC name of 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid (CID 58483959) is 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid is CN(C)c1ccc2cc(S(=O)(=O)O)cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid?
The InChIKey is FEACCDIXGWSQBA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-27(2)15-6-5-14-8-17(33(29,30)31)10-19(18(14)9-15)32-11-16-4-3-7-28(16)22-20-21(24-12-23-20)25-13-26-22/h5-6,8-10,12-13,16H,3-4,7,11H2,1-2H3,(H,29,30,31)(H,23,24,25,26)/t16-/m1/s1.
What are the key properties of 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid?
6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid has a molecular weight of 468.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalene-2-sulfonic acid is sourced from PubChem (CID 58483959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).