methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate

C20H25N5O5 — CID 11223759

IUPACmethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OC)ccc3OC)c2n1
InChIInChI=1S/C20H25N5O5/c1-4-5-8-30-19-23-17(21)16-18(24-19)25(20(27)22-16)11-13-9-12(10-15(26)29-3)6-7-14(13)28-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,22,27)(H2,21,23,24)
InChIKeyBZVBXGORDGUUAR-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.65
Rot. Bonds9

About methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate

methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate (PubChem CID 11223759) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
PubChem CID11223759
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Namemethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OC)ccc3OC)c2n1
InChIInChI=1S/C20H25N5O5/c1-4-5-8-30-19-23-17(21)16-18(24-19)25(20(27)22-16)11-13-9-12(10-15(26)29-3)6-7-14(13)28-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,22,27)(H2,21,23,24)
InChIKeyBZVBXGORDGUUAR-UHFFFAOYSA-N
XLogP1.65
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

13-(Methylamino)-23,24,25-Trioxa-17,18,19,21-Tetrazatetracyclo-Tricosa-1(3),2(10),4(11),12(14),13(18),16(19)-Hexan-15-One
CID 118704899
Methyl 2-(3-((6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)phenyl)acetate
CID 23079483
Methyl{3-[(6-amino-2-methoxyethoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 23158703
17-(Methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
CID 162650709
16-(Methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one
CID 162666784
Methyl{4-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 9930010
2-Butoxy-8-hydroxy-9-(3-methoxycarbonylbenzyl)adenine
CID 10317115
Methyl{5-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]-2-fluorophenyl}acetate
CID 11596538
Methyl{5-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]-2-methoxyphenyl}acetate
CID 11647322
2-Butoxy-8-hydroxy-9-(3-carboxymethylbenzyl)adenine
CID 23158752
Ethyl{3-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 23158770
Methyl l 2-{3-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}propanoate
CID 23158775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate (CID 11223759) is methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OC)ccc3OC)c2n1.
What is the InChIKey of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate?
The InChIKey is BZVBXGORDGUUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-4-5-8-30-19-23-17(21)16-18(24-19)25(20(27)22-16)11-13-9-12(10-15(26)29-3)6-7-14(13)28-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,22,27)(H2,21,23,24).
What are the key properties of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate?
methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate has a molecular weight of 415.45 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 11223759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).