8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one

C17H17BrN4O5 — CID 136703985

IUPAC8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(Br)n2-c1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C17H17BrN4O5/c18-17-21-14-15(19-10-20-16(14)23)22(17)11-1-2-12-13(9-11)27-8-6-25-4-3-24-5-7-26-12/h1-2,9-10H,3-8H2,(H,19,20,23)
InChIKeyPTNOBPIRBLDOAR-UHFFFAOYSA-N
MW437.25 g/mol
LogP1.68
Rot. Bonds1

About 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one

8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one (PubChem CID 136703985) has the molecular formula C17H17BrN4O5 and a molecular weight of 437.25 g/mol. Its IUPAC name is 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one.

Molecular Properties

Compound Name8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one
PubChem CID136703985
Molecular FormulaC17H17BrN4O5
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Name8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(Br)n2-c1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C17H17BrN4O5/c18-17-21-14-15(19-10-20-16(14)23)22(17)11-1-2-12-13(9-11)27-8-6-25-4-3-24-5-7-26-12/h1-2,9-10H,3-8H2,(H,19,20,23)
InChIKeyPTNOBPIRBLDOAR-UHFFFAOYSA-N
XLogP1.68
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 6420336
11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 2724769
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
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5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
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8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
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2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one?
The IUPAC name of 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one (CID 136703985) is 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one.
What is the SMILES notation for 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one?
The canonical SMILES for 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one is O=c1[nH]cnc2c1nc(Br)n2-c1ccc2c(c1)OCCOCCOCCO2.
What is the InChIKey of 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one?
The InChIKey is PTNOBPIRBLDOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O5/c18-17-21-14-15(19-10-20-16(14)23)22(17)11-1-2-12-13(9-11)27-8-6-25-4-3-24-5-7-26-12/h1-2,9-10H,3-8H2,(H,19,20,23).
What are the key properties of 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one?
8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one has a molecular weight of 437.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-1H-purin-6-one is sourced from PubChem (CID 136703985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).