[3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol

C18H23N5O2 — CID 23158698

IUPAC[3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol
SMILESCCCCOc1nc(N)c2ncn(CCc3cccc(CO)c3)c2n1
InChIInChI=1S/C18H23N5O2/c1-2-3-9-25-18-21-16(19)15-17(22-18)23(12-20-15)8-7-13-5-4-6-14(10-13)11-24/h4-6,10,12,24H,2-3,7-9,11H2,1H3,(H2,19,21,22)
InChIKeyZQDKSMAQUZWTQD-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.32
Rot. Bonds8

About [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol

[3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol (PubChem CID 23158698) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol
PubChem CID23158698
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol
SMILESCCCCOc1nc(N)c2ncn(CCc3cccc(CO)c3)c2n1
InChIInChI=1S/C18H23N5O2/c1-2-3-9-25-18-21-16(19)15-17(22-18)23(12-20-15)8-7-13-5-4-6-14(10-13)11-24/h4-6,10,12,24H,2-3,7-9,11H2,1H3,(H2,19,21,22)
InChIKeyZQDKSMAQUZWTQD-UHFFFAOYSA-N
XLogP2.32
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Roscovitine
CID 160355
Olomoucine
CID 4592
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-ol
CID 9862110
3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol
CID 10404061
3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol
CID 10543066
3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol
CID 10593196
Olomoucine Ii
CID 5494414
Bohemine
CID 2422
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355

Frequently Asked Questions

What is the IUPAC name of [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol?
The IUPAC name of [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol (CID 23158698) is [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol.
What is the SMILES notation for [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol?
The canonical SMILES for [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol is CCCCOc1nc(N)c2ncn(CCc3cccc(CO)c3)c2n1.
What is the InChIKey of [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol?
The InChIKey is ZQDKSMAQUZWTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-3-9-25-18-21-16(19)15-17(22-18)23(12-20-15)8-7-13-5-4-6-14(10-13)11-24/h4-6,10,12,24H,2-3,7-9,11H2,1H3,(H2,19,21,22).
What are the key properties of [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol?
[3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol has a molecular weight of 341.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(6-amino-2-butoxypurin-9-yl)ethyl]phenyl]methanol is sourced from PubChem (CID 23158698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).