N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide

C31H30N6O3 — CID 166591210

IUPACN-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1
InChIInChI=1S/C31H30N6O3/c1-22(39)35-29-28-30(33-20-32-29)37(21-34-28)27-18-36(17-26(19-38)40-27)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,20-21,26-27,38H,17-19H2,1H3,(H,32,33,35,39)/t26-,27+/m0/s1
InChIKeyURLFNHWSISCXNB-RRPNLBNLSA-N
MW534.62 g/mol
LogP3.97
Rot. Bonds7

About N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide

N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide (PubChem CID 166591210) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
PubChem CID166591210
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC NameN-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1
InChIInChI=1S/C31H30N6O3/c1-22(39)35-29-28-30(33-20-32-29)37(21-34-28)27-18-36(17-26(19-38)40-27)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,20-21,26-27,38H,17-19H2,1H3,(H,32,33,35,39)/t26-,27+/m0/s1
InChIKeyURLFNHWSISCXNB-RRPNLBNLSA-N
XLogP3.97
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366
N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591212
[(2S,6R)-6-purin-9-yl-4-tritylmorpholin-2-yl]methanol
CID 155660909
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine
CID 166105400
[5-[6-[(2-methyl-2-phenylpropyl)amino]purin-9-yl]oxolan-2-yl]methanol
CID 123399954
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(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
[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol
CID 46942807
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide
CID 170719553

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide?
The IUPAC name of N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide (CID 166591210) is N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide.
What is the SMILES notation for N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide is CC(=O)Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1.
What is the InChIKey of N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide?
The InChIKey is URLFNHWSISCXNB-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-22(39)35-29-28-30(33-20-32-29)37(21-34-28)27-18-36(17-26(19-38)40-27)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,20-21,26-27,38H,17-19H2,1H3,(H,32,33,35,39)/t26-,27+/m0/s1.
What are the key properties of N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide?
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide has a molecular weight of 534.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 166591210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).