methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate

C18H28N6O5 — CID 143428558

IUPACmethyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CC(=O)OC)CCO3)c2n1
InChIInChI=1S/C18H28N6O5/c1-3-4-8-29-17-21-15(19)14-16(22-17)24(18(26)20-14)10-12-5-6-23(7-9-28-12)11-13(25)27-2/h12H,3-11H2,1-2H3,(H,20,26)(H2,19,21,22)
InChIKeyQLDHVHGKLLEZGT-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.14
Rot. Bonds8

About methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate

methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate (PubChem CID 143428558) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate
PubChem CID143428558
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC Namemethyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CC(=O)OC)CCO3)c2n1
InChIInChI=1S/C18H28N6O5/c1-3-4-8-29-17-21-15(19)14-16(22-17)24(18(26)20-14)10-12-5-6-23(7-9-28-12)11-13(25)27-2/h12H,3-11H2,1-2H3,(H,20,26)(H2,19,21,22)
InChIKeyQLDHVHGKLLEZGT-UHFFFAOYSA-N
XLogP0.14
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 66781975
6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one
CID 164596670
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
CID 68610854
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
CID 66782021
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 66781395
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201
6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
CID 59288027
6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate?
The IUPAC name of methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate (CID 143428558) is methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate?
The canonical SMILES for methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CC(=O)OC)CCO3)c2n1.
What is the InChIKey of methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate?
The InChIKey is QLDHVHGKLLEZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-3-4-8-29-17-21-15(19)14-16(22-17)24(18(26)20-14)10-12-5-6-23(7-9-28-12)11-13(25)27-2/h12H,3-11H2,1-2H3,(H,20,26)(H2,19,21,22).
What are the key properties of methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate?
methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate has a molecular weight of 408.46 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate is sourced from PubChem (CID 143428558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).