[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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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).