methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate

C18H21N5O5 — CID 11531154

IUPACmethyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(OCCCO)nc32)c1
InChIInChI=1S/C18H21N5O5/c1-27-13(25)9-11-4-2-5-12(8-11)10-23-16-14(20-18(23)26)15(19)21-17(22-16)28-7-3-6-24/h2,4-5,8,24H,3,6-7,9-10H2,1H3,(H,20,26)(H2,19,21,22)
InChIKeyDCLANUZBOPPEPV-UHFFFAOYSA-N
MW387.40 g/mol
LogP0.23
Rot. Bonds8

About methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate

methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate (PubChem CID 11531154) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
PubChem CID11531154
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Namemethyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(OCCCO)nc32)c1
InChIInChI=1S/C18H21N5O5/c1-27-13(25)9-11-4-2-5-12(8-11)10-23-16-14(20-18(23)26)15(19)21-17(22-16)28-7-3-6-24/h2,4-5,8,24H,3,6-7,9-10H2,1H3,(H,20,26)(H2,19,21,22)
InChIKeyDCLANUZBOPPEPV-UHFFFAOYSA-N
XLogP0.23
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate
CID 143428448
methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
CID 11705634
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate (CID 11531154) is methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate is COC(=O)Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(OCCCO)nc32)c1.
What is the InChIKey of methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate?
The InChIKey is DCLANUZBOPPEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-27-13(25)9-11-4-2-5-12(8-11)10-23-16-14(20-18(23)26)15(19)21-17(22-16)28-7-3-6-24/h2,4-5,8,24H,3,6-7,9-10H2,1H3,(H,20,26)(H2,19,21,22).
What are the key properties of methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate?
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate has a molecular weight of 387.40 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate is sourced from PubChem (CID 11531154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).