N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane

C20H28N6O4 — CID 145310401

IUPACN-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
SMILESCC.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(C)=O)cc3)c2n1
InChIInChI=1S/C18H22N6O4.C2H6/c1-11(25)20-9-12-3-5-13(6-4-12)10-24-16-14(21-18(24)26)15(19)22-17(23-16)28-8-7-27-2;1-2/h3-6H,7-10H2,1-2H3,(H,20,25)(H,21,26)(H2,19,22,23);1-2H3
InChIKeyDRJAPHPXDNERJO-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.44
Rot. Bonds8

About N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane

N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane (PubChem CID 145310401) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane.

Molecular Properties

Compound NameN-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
PubChem CID145310401
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC NameN-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
SMILESCC.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(C)=O)cc3)c2n1
InChIInChI=1S/C18H22N6O4.C2H6/c1-11(25)20-9-12-3-5-13(6-4-12)10-24-16-14(21-18(24)26)15(19)22-17(23-16)28-8-7-27-2;1-2/h3-6H,7-10H2,1-2H3,(H,20,25)(H,21,26)(H2,19,22,23);1-2H3
InChIKeyDRJAPHPXDNERJO-UHFFFAOYSA-N
XLogP1.44
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946
(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide
CID 139570486
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate
CID 139570589
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate
CID 139570583
4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 160567555
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate
CID 71230502

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane?
The IUPAC name of N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane (CID 145310401) is N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane.
What is the SMILES notation for N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane?
The canonical SMILES for N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane is CC.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(C)=O)cc3)c2n1.
What is the InChIKey of N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane?
The InChIKey is DRJAPHPXDNERJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4.C2H6/c1-11(25)20-9-12-3-5-13(6-4-12)10-24-16-14(21-18(24)26)15(19)22-17(23-16)28-8-7-27-2;1-2/h3-6H,7-10H2,1-2H3,(H,20,25)(H,21,26)(H2,19,22,23);1-2H3.
What are the key properties of N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane?
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane has a molecular weight of 416.48 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane is sourced from PubChem (CID 145310401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).