6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one

C20H29N7O3 — CID 170741740

IUPAC6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCCN)cc3OC)c2n1
InChIInChI=1S/C20H29N7O3/c1-3-30-19-25-17(22)16-18(26-19)27(20(28)24-16)12-14-7-6-13(10-15(14)29-2)11-23-9-5-4-8-21/h6-7,10,23H,3-5,8-9,11-12,21H2,1-2H3,(H,24,28)(H2,22,25,26)
InChIKeyZAEJYDNSOLXGBA-UHFFFAOYSA-N
MW415.50 g/mol
LogP0.99
Rot. Bonds11

About 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one

6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one (PubChem CID 170741740) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
PubChem CID170741740
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Name6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCCN)cc3OC)c2n1
InChIInChI=1S/C20H29N7O3/c1-3-30-19-25-17(22)16-18(26-19)27(20(28)24-16)12-14-7-6-13(10-15(14)29-2)11-23-9-5-4-8-21/h6-7,10,23H,3-5,8-9,11-12,21H2,1-2H3,(H,24,28)(H2,22,25,26)
InChIKeyZAEJYDNSOLXGBA-UHFFFAOYSA-N
XLogP0.99
TPSA146.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
CID 176767198
2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 170741751
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596144
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
CID 162737125
6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one
CID 170741756
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
[4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
CID 170741796

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one (CID 170741740) is 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one is CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCCN)cc3OC)c2n1.
What is the InChIKey of 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one?
The InChIKey is ZAEJYDNSOLXGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-3-30-19-25-17(22)16-18(26-19)27(20(28)24-16)12-14-7-6-13(10-15(14)29-2)11-23-9-5-4-8-21/h6-7,10,23H,3-5,8-9,11-12,21H2,1-2H3,(H,24,28)(H2,22,25,26).
What are the key properties of 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one?
6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one has a molecular weight of 415.50 g/mol, XLogP of 0.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one is sourced from PubChem (CID 170741740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).