benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine

C42H51N7O3 — CID 166105400

IUPACbenzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine
SMILESCC.CNC.CNc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COC)O1.O=Cc1ccccc1
InChIInChI=1S/C31H32N6O2.C7H6O.C2H7N.C2H6/c1-32-29-28-30(34-21-33-29)37(22-35-28)27-19-36(18-26(39-27)20-38-2)31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;8-6-7-4-2-1-3-5-7;1-3-2;1-2/h3-17,21-22,26-27H,18-20H2,1-2H3,(H,32,33,34);1-6H;3H,1-2H3;1-2H3/t26-,27+;;;/m0.../s1
InChIKeyVAWQNHXHTKULKC-QRZWKYBCSA-N
MW701.92 g/mol
LogP7.07
Rot. Bonds9

About benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine

benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine (PubChem CID 166105400) has the molecular formula C42H51N7O3 and a molecular weight of 701.92 g/mol. Its IUPAC name is benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine.

Molecular Properties

Compound Namebenzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine
PubChem CID166105400
Molecular FormulaC42H51N7O3
Molecular Weight701.92 g/mol
Exact Mass701.41
IUPAC Namebenzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine
SMILESCC.CNC.CNc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COC)O1.O=Cc1ccccc1
InChIInChI=1S/C31H32N6O2.C7H6O.C2H7N.C2H6/c1-32-29-28-30(34-21-33-29)37(22-35-28)27-19-36(18-26(39-27)20-38-2)31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;8-6-7-4-2-1-3-5-7;1-3-2;1-2/h3-17,21-22,26-27H,18-20H2,1-2H3,(H,32,33,34);1-6H;3H,1-2H3;1-2H3/t26-,27+;;;/m0.../s1
InChIKeyVAWQNHXHTKULKC-QRZWKYBCSA-N
XLogP7.07
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.92
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591210
N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591212
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366
[(2S,6R)-6-purin-9-yl-4-tritylmorpholin-2-yl]methanol
CID 155660909
2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide
CID 170719553
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid
CID 166099186
methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate
CID 145288433
[5-[6-[(2-methyl-2-phenylpropyl)amino]purin-9-yl]oxolan-2-yl]methanol
CID 123399954
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione;N-[1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide;methane
CID 157076337
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
[2-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 146311369

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine?
The IUPAC name of benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine (CID 166105400) is benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine.
What is the SMILES notation for benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine?
The canonical SMILES for benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine is CC.CNC.CNc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COC)O1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine?
The InChIKey is VAWQNHXHTKULKC-QRZWKYBCSA-N. The full InChI is InChI=1S/C31H32N6O2.C7H6O.C2H7N.C2H6/c1-32-29-28-30(34-21-33-29)37(22-35-28)27-19-36(18-26(39-27)20-38-2)31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;8-6-7-4-2-1-3-5-7;1-3-2;1-2/h3-17,21-22,26-27H,18-20H2,1-2H3,(H,32,33,34);1-6H;3H,1-2H3;1-2H3/t26-,27+;;;/m0.../s1.
What are the key properties of benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine?
benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine has a molecular weight of 701.92 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine is sourced from PubChem (CID 166105400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).