methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride

C16H19ClN6O3 — CID 172861753

IUPACmethyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.Cl
InChIInChI=1S/C16H18N6O3.ClH/c1-9-3-4-10(7-18-9)8-22-15-13(21-16(22)24)14(17)19-11(20-15)5-6-12(23)25-2;/h3-4,7H,5-6,8H2,1-2H3,(H,21,24)(H2,17,19,20);1H
InChIKeyZLFIDDQFWYZCSU-UHFFFAOYSA-N
MW378.82 g/mol
LogP0.98
Rot. Bonds5

About methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride

methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride (PubChem CID 172861753) has the molecular formula C16H19ClN6O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride
PubChem CID172861753
Molecular FormulaC16H19ClN6O3
Molecular Weight378.82 g/mol
Exact Mass378.12
IUPAC Namemethyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.Cl
InChIInChI=1S/C16H18N6O3.ClH/c1-9-3-4-10(7-18-9)8-22-15-13(21-16(22)24)14(17)19-11(20-15)5-6-12(23)25-2;/h3-4,7H,5-6,8H2,1-2H3,(H,21,24)(H2,17,19,20);1H
InChIKeyZLFIDDQFWYZCSU-UHFFFAOYSA-N
XLogP0.98
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate
CID 23158766
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one
CID 25072088
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 174423329
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
(2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate
CID 157050086
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 159913053

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride (CID 172861753) is methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride is COC(=O)CCc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.Cl.
What is the InChIKey of methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride?
The InChIKey is ZLFIDDQFWYZCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3.ClH/c1-9-3-4-10(7-18-9)8-22-15-13(21-16(22)24)14(17)19-11(20-15)5-6-12(23)25-2;/h3-4,7H,5-6,8H2,1-2H3,(H,21,24)(H2,17,19,20);1H.
What are the key properties of methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride?
methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride has a molecular weight of 378.82 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride is sourced from PubChem (CID 172861753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).