tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

C33H44N5O7P — CID 144949246

IUPACtert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.CC(Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)OCP(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C31H38N5O7P.C2H6/c1-22(39-21-44(42-23-14-10-8-11-15-23)43-24-16-12-9-13-17-24)18-35-20-34-25-26(35)32-19-33-27(25)36(28(37)40-30(2,3)4)29(38)41-31(5,6)7;1-2/h8-17,19-20,22H,18,21H2,1-7H3;1-2H3
InChIKeyCDOIOCWCCPNCLU-UHFFFAOYSA-N
MW653.72 g/mol
LogP8.36
Rot. Bonds10

About tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (PubChem CID 144949246) has the molecular formula C33H44N5O7P and a molecular weight of 653.72 g/mol. Its IUPAC name is tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
PubChem CID144949246
Molecular FormulaC33H44N5O7P
Molecular Weight653.72 g/mol
Exact Mass653.30
IUPAC Nametert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.CC(Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)OCP(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C31H38N5O7P.C2H6/c1-22(39-21-44(42-23-14-10-8-11-15-23)43-24-16-12-9-13-17-24)18-35-20-34-25-26(35)32-19-33-27(25)36(28(37)40-30(2,3)4)29(38)41-31(5,6)7;1-2/h8-17,19-20,22H,18,21H2,1-7H3;1-2H3
InChIKeyCDOIOCWCCPNCLU-UHFFFAOYSA-N
XLogP8.36
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane with MolForge

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
CID 144949236
methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
CID 130288074
benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
CID 56950896
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
methyl 3-[[4-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2-methoxybutyl]amino]-3-oxopropanoate
CID 142470471
tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate
CID 139185900
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 152908483
2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol
CID 166322803
3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
CID 11230471
tert-butyl (2R)-5-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]methyl]-3,4-dichlorophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 164575129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (CID 144949246) is tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is CC.CC(Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)OCP(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The InChIKey is CDOIOCWCCPNCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N5O7P.C2H6/c1-22(39-21-44(42-23-14-10-8-11-15-23)43-24-16-12-9-13-17-24)18-35-20-34-25-26(35)32-19-33-27(25)36(28(37)40-30(2,3)4)29(38)41-31(5,6)7;1-2/h8-17,19-20,22H,18,21H2,1-7H3;1-2H3.
What are the key properties of tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane has a molecular weight of 653.72 g/mol, XLogP of 8.36, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is sourced from PubChem (CID 144949246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).