ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate

C23H33N7O5 — CID 176767198

IUPACethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
SMILESCCOC(=O)NCCCCNCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCC)nc32)c(OC)c1
InChIInChI=1S/C23H33N7O5/c1-4-34-21-28-19(24)18-20(29-21)30(22(31)27-18)14-16-9-8-15(12-17(16)33-3)13-25-10-6-7-11-26-23(32)35-5-2/h8-9,12,25H,4-7,10-11,13-14H2,1-3H3,(H,26,32)(H,27,31)(H2,24,28,29)
InChIKeySZTVTZZGBHLSRI-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.77
Rot. Bonds13

About ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate

ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate (PubChem CID 176767198) has the molecular formula C23H33N7O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
PubChem CID176767198
Molecular FormulaC23H33N7O5
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC Nameethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
SMILESCCOC(=O)NCCCCNCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCC)nc32)c(OC)c1
InChIInChI=1S/C23H33N7O5/c1-4-34-21-28-19(24)18-20(29-21)30(22(31)27-18)14-16-9-8-15(12-17(16)33-3)13-25-10-6-7-11-26-23(32)35-5-2/h8-9,12,25H,4-7,10-11,13-14H2,1-3H3,(H,26,32)(H,27,31)(H2,24,28,29)
InChIKeySZTVTZZGBHLSRI-UHFFFAOYSA-N
XLogP1.77
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate with MolForge

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Related Compounds

6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741740
2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 170741751
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-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
CID 170741809
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596144
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-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
CID 158389294
4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
CID 11620313

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate?
The IUPAC name of ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate (CID 176767198) is ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate?
The canonical SMILES for ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate is CCOC(=O)NCCCCNCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCC)nc32)c(OC)c1.
What is the InChIKey of ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate?
The InChIKey is SZTVTZZGBHLSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O5/c1-4-34-21-28-19(24)18-20(29-21)30(22(31)27-18)14-16-9-8-15(12-17(16)33-3)13-25-10-6-7-11-26-23(32)35-5-2/h8-9,12,25H,4-7,10-11,13-14H2,1-3H3,(H,26,32)(H,27,31)(H2,24,28,29).
What are the key properties of ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate?
ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 1.77, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate is sourced from PubChem (CID 176767198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).