[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol

C18H23N5O3 — CID 23158716

IUPAC[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
SMILESCCCCOc1nc(N)c2ncn(Cc3cc(CO)ccc3OC)c2n1
InChIInChI=1S/C18H23N5O3/c1-3-4-7-26-18-21-16(19)15-17(22-18)23(11-20-15)9-13-8-12(10-24)5-6-14(13)25-2/h5-6,8,11,24H,3-4,7,9-10H2,1-2H3,(H2,19,21,22)
InChIKeyIEMQEKLJCBIDIE-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.14
Rot. Bonds8

About [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol

[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol (PubChem CID 23158716) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol.

Molecular Properties

Compound Name[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
PubChem CID23158716
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
SMILESCCCCOc1nc(N)c2ncn(Cc3cc(CO)ccc3OC)c2n1
InChIInChI=1S/C18H23N5O3/c1-3-4-7-26-18-21-16(19)15-17(22-18)23(11-20-15)9-13-8-12(10-24)5-6-14(13)25-2/h5-6,8,11,24H,3-4,7,9-10H2,1-2H3,(H2,19,21,22)
InChIKeyIEMQEKLJCBIDIE-UHFFFAOYSA-N
XLogP2.14
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 159412447
CID 159412447
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 25222578
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
CID 170741806
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
CID 18332714
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
CID 159745732
9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 141447965
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758
2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
CID 23158497
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 [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol?
The IUPAC name of [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol (CID 23158716) is [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol.
What is the SMILES notation for [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol?
The canonical SMILES for [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol is CCCCOc1nc(N)c2ncn(Cc3cc(CO)ccc3OC)c2n1.
What is the InChIKey of [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol?
The InChIKey is IEMQEKLJCBIDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-4-7-26-18-21-16(19)15-17(22-18)23(11-20-15)9-13-8-12(10-24)5-6-14(13)25-2/h5-6,8,11,24H,3-4,7,9-10H2,1-2H3,(H2,19,21,22).
What are the key properties of [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol?
[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol has a molecular weight of 357.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol is sourced from PubChem (CID 23158716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).