[(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate

C26H34N7O7+ — CID 118602770

IUPAC[(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCCN(C)c1cc[n+](-c2nc(NC(=O)C(C)C)nc3c2ncn3[C@@H]2O[C@H](CO)C(OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C26H33N7O7/c1-7-31(6)17-8-10-32(11-9-17)22-19-23(29-26(28-22)30-24(37)14(2)3)33(13-27-19)25-21(39-16(5)36)20(38-15(4)35)18(12-34)40-25/h8-11,13-14,18,20-21,25,34H,7,12H2,1-6H3/p+1/t18-,20?,21+,25-/m1/s1
InChIKeyMBAVNELZMRYBRD-IFWJREMNSA-O
MW556.60 g/mol
LogP0.91
Rot. Bonds9

About [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 118602770) has the molecular formula C26H34N7O7+ and a molecular weight of 556.60 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID118602770
Molecular FormulaC26H34N7O7+
Molecular Weight556.60 g/mol
Exact Mass556.25
IUPAC Name[(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCCN(C)c1cc[n+](-c2nc(NC(=O)C(C)C)nc3c2ncn3[C@@H]2O[C@H](CO)C(OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C26H33N7O7/c1-7-31(6)17-8-10-32(11-9-17)22-19-23(29-26(28-22)30-24(37)14(2)3)33(13-27-19)25-21(39-16(5)36)20(38-15(4)35)18(12-34)40-25/h8-11,13-14,18,20-21,25,34H,7,12H2,1-6H3/p+1/t18-,20?,21+,25-/m1/s1
InChIKeyMBAVNELZMRYBRD-IFWJREMNSA-O
XLogP0.91
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,5R)-4-acetyloxy-2-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] acetate
CID 118602767
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 165156022
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide
CID 140833356
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide
CID 102339231
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 118602770) is [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate is CCN(C)c1cc[n+](-c2nc(NC(=O)C(C)C)nc3c2ncn3[C@@H]2O[C@H](CO)C(OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is MBAVNELZMRYBRD-IFWJREMNSA-O. The full InChI is InChI=1S/C26H33N7O7/c1-7-31(6)17-8-10-32(11-9-17)22-19-23(29-26(28-22)30-24(37)14(2)3)33(13-27-19)25-21(39-16(5)36)20(38-15(4)35)18(12-34)40-25/h8-11,13-14,18,20-21,25,34H,7,12H2,1-6H3/p+1/t18-,20?,21+,25-/m1/s1.
What are the key properties of [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 556.60 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 118602770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).