[2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate

C38H34N6O9 — CID 146311369

IUPAC[2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESNc1nc2c(ncn2C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COC(=O)COC(=O)c3cc(O)c(O)c(O)c3)O2)c(=O)[nH]1
InChIInChI=1S/C38H34N6O9/c39-37-41-34-32(35(49)42-37)40-22-44(34)30-19-43(18-27(53-30)20-51-31(47)21-52-36(50)23-16-28(45)33(48)29(46)17-23)38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,22,27,30,45-46,48H,18-21H2,(H3,39,41,42,49)
InChIKeyJTNVSMTZKHUBKF-UHFFFAOYSA-N
MW718.72 g/mol
LogP3.41
Rot. Bonds10

About [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate

[2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate (PubChem CID 146311369) has the molecular formula C38H34N6O9 and a molecular weight of 718.72 g/mol. Its IUPAC name is [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate
PubChem CID146311369
Molecular FormulaC38H34N6O9
Molecular Weight718.72 g/mol
Exact Mass718.24
IUPAC Name[2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESNc1nc2c(ncn2C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COC(=O)COC(=O)c3cc(O)c(O)c(O)c3)O2)c(=O)[nH]1
InChIInChI=1S/C38H34N6O9/c39-37-41-34-32(35(49)42-37)40-22-44(34)30-19-43(18-27(53-30)20-51-31(47)21-52-36(50)23-16-28(45)33(48)29(46)17-23)38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,22,27,30,45-46,48H,18-21H2,(H3,39,41,42,49)
InChIKeyJTNVSMTZKHUBKF-UHFFFAOYSA-N
XLogP3.41
TPSA215.35 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.72
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[2-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 166786364
[2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
CID 153328105
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
CID 137179272
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
CID 135794693
[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
CID 137179132
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate (CID 146311369) is [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate is Nc1nc2c(ncn2C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COC(=O)COC(=O)c3cc(O)c(O)c(O)c3)O2)c(=O)[nH]1.
What is the InChIKey of [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The InChIKey is JTNVSMTZKHUBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O9/c39-37-41-34-32(35(49)42-37)40-22-44(34)30-19-43(18-27(53-30)20-51-31(47)21-52-36(50)23-16-28(45)33(48)29(46)17-23)38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,22,27,30,45-46,48H,18-21H2,(H3,39,41,42,49).
What are the key properties of [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate?
[2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 718.72 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 146311369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).