methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate

C18H25N5O5 — CID 142878316

IUPACmethyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate
SMILESC/C=C(\C=C(/C)CC(=O)OC)Cn1c(=O)[nH]c2c(N)nc(OCCOC)nc21
InChIInChI=1S/C18H25N5O5/c1-5-12(8-11(2)9-13(24)27-4)10-23-16-14(20-18(23)25)15(19)21-17(22-16)28-7-6-26-3/h5,8H,6-7,9-10H2,1-4H3,(H,20,25)(H2,19,21,22)/b11-8+,12-5+
InChIKeyYLLQZYJWMILCLM-OEBNHILSSA-N
MW391.43 g/mol
LogP1.18
Rot. Bonds9

About methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate

methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate (PubChem CID 142878316) has the molecular formula C18H25N5O5 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate
PubChem CID142878316
Molecular FormulaC18H25N5O5
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Namemethyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate
SMILESC/C=C(\C=C(/C)CC(=O)OC)Cn1c(=O)[nH]c2c(N)nc(OCCOC)nc21
InChIInChI=1S/C18H25N5O5/c1-5-12(8-11(2)9-13(24)27-4)10-23-16-14(20-18(23)25)15(19)21-17(22-16)28-7-6-26-3/h5,8H,6-7,9-10H2,1-4H3,(H,20,25)(H2,19,21,22)/b11-8+,12-5+
InChIKeyYLLQZYJWMILCLM-OEBNHILSSA-N
XLogP1.18
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-2-(2-methoxyethoxy)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
CID 143428583
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
(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
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040
(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide
CID 139570486
propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 24900208

Frequently Asked Questions

What is the IUPAC name of methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate?
The IUPAC name of methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate (CID 142878316) is methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate.
What is the SMILES notation for methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate?
The canonical SMILES for methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate is C/C=C(\C=C(/C)CC(=O)OC)Cn1c(=O)[nH]c2c(N)nc(OCCOC)nc21.
What is the InChIKey of methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate?
The InChIKey is YLLQZYJWMILCLM-OEBNHILSSA-N. The full InChI is InChI=1S/C18H25N5O5/c1-5-12(8-11(2)9-13(24)27-4)10-23-16-14(20-18(23)25)15(19)21-17(22-16)28-7-6-26-3/h5,8H,6-7,9-10H2,1-4H3,(H,20,25)(H2,19,21,22)/b11-8+,12-5+.
What are the key properties of methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate?
methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate has a molecular weight of 391.43 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5E)-5-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-3-methylhepta-3,5-dienoate is sourced from PubChem (CID 142878316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).