4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid

C40H36N6O6 — CID 10556622

IUPAC4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H36N6O6/c47-34(48)21-22-35(49)51-24-32-31(45-40(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30)23-33(52-32)46-26-43-36-37(41-25-42-38(36)46)44-39(50)27-13-5-1-6-14-27/h1-20,25-26,31-33,45H,21-24H2,(H,47,48)(H,41,42,44,50)/t31-,32+,33+/m0/s1
InChIKeyZEKOBEQBFMLGJJ-WIHCDAFUSA-N
MW696.76 g/mol
LogP5.72
Rot. Bonds13

About 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 10556622) has the molecular formula C40H36N6O6 and a molecular weight of 696.76 g/mol. Its IUPAC name is 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID10556622
Molecular FormulaC40H36N6O6
Molecular Weight696.76 g/mol
Exact Mass696.27
IUPAC Name4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H36N6O6/c47-34(48)21-22-35(49)51-24-32-31(45-40(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30)23-33(52-32)46-26-43-36-37(41-25-42-38(36)46)44-39(50)27-13-5-1-6-14-27/h1-20,25-26,31-33,45H,21-24H2,(H,47,48)(H,41,42,44,50)/t31-,32+,33+/m0/s1
InChIKeyZEKOBEQBFMLGJJ-WIHCDAFUSA-N
XLogP5.72
TPSA157.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide
CID 170133424
4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 10723158
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 140943592
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid (CID 10556622) is 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is ZEKOBEQBFMLGJJ-WIHCDAFUSA-N. The full InChI is InChI=1S/C40H36N6O6/c47-34(48)21-22-35(49)51-24-32-31(45-40(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30)23-33(52-32)46-26-43-36-37(41-25-42-38(36)46)44-39(50)27-13-5-1-6-14-27/h1-20,25-26,31-33,45H,21-24H2,(H,47,48)(H,41,42,44,50)/t31-,32+,33+/m0/s1.
What are the key properties of 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 696.76 g/mol, XLogP of 5.72, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 10556622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).