[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane

C25H27N5O6 — CID 158825637

IUPAC[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane
SMILES[2H]C[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(NC(=O)c3ccccc3)ncnc21.[3H]OC
InChIInChI=1S/C24H23N5O5.CH4O/c1-16(12-30)34-19(13-33-24(32)18-10-6-3-7-11-18)29-15-27-20-21(25-14-26-22(20)29)28-23(31)17-8-4-2-5-9-17;1-2/h2-11,14-16,19,30H,12-13H2,1H3,(H,25,26,28,31);2H,1H3/t16-,19-;/m1./s1/i1D;2T
InChIKeyIWKPDCQJQQUOFW-GCWDTPQFSA-N
MW496.53 g/mol
LogP2.44
Rot. Bonds10

About [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane

[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane (PubChem CID 158825637) has the molecular formula C25H27N5O6 and a molecular weight of 496.53 g/mol. Its IUPAC name is [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane.

Molecular Properties

Compound Name[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane
PubChem CID158825637
Molecular FormulaC25H27N5O6
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane
SMILES[2H]C[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(NC(=O)c3ccccc3)ncnc21.[3H]OC
InChIInChI=1S/C24H23N5O5.CH4O/c1-16(12-30)34-19(13-33-24(32)18-10-6-3-7-11-18)29-15-27-20-21(25-14-26-22(20)29)28-23(31)17-8-4-2-5-9-17;1-2/h2-11,14-16,19,30H,12-13H2,1H3,(H,25,26,28,31);2H,1H3/t16-,19-;/m1./s1/i1D;2T
InChIKeyIWKPDCQJQQUOFW-GCWDTPQFSA-N
XLogP2.44
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904333
[(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate
CID 136590825
[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
CID 51056054
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide
CID 10524145
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071389
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide
CID 174164210
ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142636813
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane?
The IUPAC name of [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane (CID 158825637) is [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane.
What is the SMILES notation for [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane?
The canonical SMILES for [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane is [2H]C[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(NC(=O)c3ccccc3)ncnc21.[3H]OC.
What is the InChIKey of [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane?
The InChIKey is IWKPDCQJQQUOFW-GCWDTPQFSA-N. The full InChI is InChI=1S/C24H23N5O5.CH4O/c1-16(12-30)34-19(13-33-24(32)18-10-6-3-7-11-18)29-15-27-20-21(25-14-26-22(20)29)28-23(31)17-8-4-2-5-9-17;1-2/h2-11,14-16,19,30H,12-13H2,1H3,(H,25,26,28,31);2H,1H3/t16-,19-;/m1./s1/i1D;2T.
What are the key properties of [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane?
[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane has a molecular weight of 496.53 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane is sourced from PubChem (CID 158825637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).