N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide

C33H35ClN7O3P — CID 166591212

IUPACN-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COP(Cl)N(C)C)O1
InChIInChI=1S/C33H35ClN7O3P/c1-24(42)38-31-30-32(36-22-35-31)41(23-37-30)29-20-40(19-28(44-29)21-43-45(34)39(2)3)33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,22-23,28-29H,19-21H2,1-3H3,(H,35,36,38,42)/t28-,29+,45?/m0/s1
InChIKeyAUTXAXARGLXLJM-UXUJHHPPSA-N
MW644.12 g/mol
LogP6.02
Rot. Bonds10

About N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide

N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide (PubChem CID 166591212) has the molecular formula C33H35ClN7O3P and a molecular weight of 644.12 g/mol. Its IUPAC name is N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
PubChem CID166591212
Molecular FormulaC33H35ClN7O3P
Molecular Weight644.12 g/mol
Exact Mass643.22
IUPAC NameN-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COP(Cl)N(C)C)O1
InChIInChI=1S/C33H35ClN7O3P/c1-24(42)38-31-30-32(36-22-35-31)41(23-37-30)29-20-40(19-28(44-29)21-43-45(34)39(2)3)33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,22-23,28-29H,19-21H2,1-3H3,(H,35,36,38,42)/t28-,29+,45?/m0/s1
InChIKeyAUTXAXARGLXLJM-UXUJHHPPSA-N
XLogP6.02
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.12
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366
benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine
CID 166105400
[(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
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
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-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
[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
[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate
CID 46948698
N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide
CID 129029096
N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide?
The IUPAC name of N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide (CID 166591212) is N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide.
What is the SMILES notation for N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide is CC(=O)Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COP(Cl)N(C)C)O1.
What is the InChIKey of N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide?
The InChIKey is AUTXAXARGLXLJM-UXUJHHPPSA-N. The full InChI is InChI=1S/C33H35ClN7O3P/c1-24(42)38-31-30-32(36-22-35-31)41(23-37-30)29-20-40(19-28(44-29)21-43-45(34)39(2)3)33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,22-23,28-29H,19-21H2,1-3H3,(H,35,36,38,42)/t28-,29+,45?/m0/s1.
What are the key properties of N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide?
N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide has a molecular weight of 644.12 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 166591212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).