4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane

C18H27N5O2 — CID 176575034

IUPAC4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane
SMILESC1CCCCCCC1.Cn1cnc2c(OCC#CCO)nc(N)nc21
InChIInChI=1S/C10H11N5O2.C8H16/c1-15-6-12-7-8(15)13-10(11)14-9(7)17-5-3-2-4-16;1-2-4-6-8-7-5-3-1/h6,16H,4-5H2,1H3,(H2,11,13,14);1-8H2
InChIKeyXRHHWTANRLRPKC-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.44
Rot. Bonds2

About 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane

4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane (PubChem CID 176575034) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane.

Molecular Properties

Compound Name4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane
PubChem CID176575034
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane
SMILESC1CCCCCCC1.Cn1cnc2c(OCC#CCO)nc(N)nc21
InChIInChI=1S/C10H11N5O2.C8H16/c1-15-6-12-7-8(15)13-10(11)14-9(7)17-5-3-2-4-16;1-2-4-6-8-7-5-3-1/h6,16H,4-5H2,1H3,(H2,11,13,14);1-8H2
InChIKeyXRHHWTANRLRPKC-UHFFFAOYSA-N
XLogP2.44
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopropane;9-methylpurine-2,6-diamine
CID 142265839
azane;bis(6-methoxy-9-methylpurin-2-amine);platinum(2+);dichloride
CID 3081836
(2R,3S,5R)-3-amino-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 139619795
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane
CID 159212445
6-ethoxy-9-N-ethylpurine-2,9-diamine
CID 123136405
6-prop-2-enoxy-9-prop-2-enylpurin-2-amine
CID 18365135
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57116771
(5R,6R,8R,9R)-6-(2-amino-6-methoxypurin-9-yl)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-9-ol
CID 67772128
[(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol
CID 503507
[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol
CID 176574929

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane?
The IUPAC name of 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane (CID 176575034) is 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane.
What is the SMILES notation for 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane?
The canonical SMILES for 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane is C1CCCCCCC1.Cn1cnc2c(OCC#CCO)nc(N)nc21.
What is the InChIKey of 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane?
The InChIKey is XRHHWTANRLRPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2.C8H16/c1-15-6-12-7-8(15)13-10(11)14-9(7)17-5-3-2-4-16;1-2-4-6-8-7-5-3-1/h6,16H,4-5H2,1H3,(H2,11,13,14);1-8H2.
What are the key properties of 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane?
4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane has a molecular weight of 345.45 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane is sourced from PubChem (CID 176575034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).