2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol

C16H21ClN4O3 — CID 70685248

IUPAC2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol
SMILESOCCOCCO[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C16H21ClN4O3/c17-15-14-16(19-8-18-15)21(9-20-14)12-6-11-5-10(12)7-13(11)24-4-3-23-2-1-22/h8-13,22H,1-7H2/t10-,11-,12+,13+/m1/s1
InChIKeyWLRDTMDQWCBHDB-NDBYEHHHSA-N
MW352.82 g/mol
LogP1.84
Rot. Bonds7

About 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol

2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol (PubChem CID 70685248) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol
PubChem CID70685248
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol
SMILESOCCOCCO[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C16H21ClN4O3/c17-15-14-16(19-8-18-15)21(9-20-14)12-6-11-5-10(12)7-13(11)24-4-3-23-2-1-22/h8-13,22H,1-7H2/t10-,11-,12+,13+/m1/s1
InChIKeyWLRDTMDQWCBHDB-NDBYEHHHSA-N
XLogP1.84
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
CID 46906150
6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine
CID 71595335
2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethanol
CID 102417514
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(6-chloropurin-9-yl)cyclopentane-1,2-diol
CID 10738837
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
CID 89338423
4-(6-chloropurin-9-yl)cyclopent-2-en-1-ol
CID 10999010

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol (CID 70685248) is 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol is OCCOCCO[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol?
The InChIKey is WLRDTMDQWCBHDB-NDBYEHHHSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c17-15-14-16(19-8-18-15)21(9-20-14)12-6-11-5-10(12)7-13(11)24-4-3-23-2-1-22/h8-13,22H,1-7H2/t10-,11-,12+,13+/m1/s1.
What are the key properties of 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol?
2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol has a molecular weight of 352.82 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol is sourced from PubChem (CID 70685248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).