6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol

C14H23ClN4O4 — CID 143417496

IUPAC6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol
SMILESCC.Clc1ncnc2nc[nH]c12.OCC1OCCCC(O)C1O
InChIInChI=1S/C7H14O4.C5H3ClN4.C2H6/c8-4-6-7(10)5(9)2-1-3-11-6;6-4-3-5(9-1-7-3)10-2-8-4;1-2/h5-10H,1-4H2;1-2H,(H,7,8,9,10);1-2H3
InChIKeyRIZQMUYFECCWTD-UHFFFAOYSA-N
MW346.82 g/mol
LogP0.91
Rot. Bonds1

About 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol

6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol (PubChem CID 143417496) has the molecular formula C14H23ClN4O4 and a molecular weight of 346.82 g/mol. Its IUPAC name is 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol.

Molecular Properties

Compound Name6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol
PubChem CID143417496
Molecular FormulaC14H23ClN4O4
Molecular Weight346.82 g/mol
Exact Mass346.14
IUPAC Name6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol
SMILESCC.Clc1ncnc2nc[nH]c12.OCC1OCCCC(O)C1O
InChIInChI=1S/C7H14O4.C5H3ClN4.C2H6/c8-4-6-7(10)5(9)2-1-3-11-6;6-4-3-5(9-1-7-3)10-2-8-4;1-2/h5-10H,1-4H2;1-2H,(H,7,8,9,10);1-2H3
InChIKeyRIZQMUYFECCWTD-UHFFFAOYSA-N
XLogP0.91
TPSA124.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol;6-methyl-7H-purine
CID 66596990
6-chloro-7H-purine
CID 5359277
6-chloro-7H-purine
CID 53349102
6-chloro-7H-purine;propan-2-one
CID 87503855
2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol
CID 87322060
2-(hydroxymethyl)oxane-3,4-diol;methanol
CID 144507531
1,5-dimethylcyclooctane;ethane;(2R)-2-(hydroxymethyl)oxane-3,4-diol
CID 176704923
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxane-3,4,5-triol
CID 70184570
N-methyl-N-(oxan-2-ylmethyl)-7H-purin-6-amine
CID 47357925
(2R,3S,5S)-5-(6-chloro-7H-purin-8-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 124679420
(3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54050575
[2-(7H-purin-6-yl)cyclopropyl]methanol
CID 74347683

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol?
The IUPAC name of 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol (CID 143417496) is 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol.
What is the SMILES notation for 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol?
The canonical SMILES for 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol is CC.Clc1ncnc2nc[nH]c12.OCC1OCCCC(O)C1O.
What is the InChIKey of 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol?
The InChIKey is RIZQMUYFECCWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4.C5H3ClN4.C2H6/c8-4-6-7(10)5(9)2-1-3-11-6;6-4-3-5(9-1-7-3)10-2-8-4;1-2/h5-10H,1-4H2;1-2H,(H,7,8,9,10);1-2H3.
What are the key properties of 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol?
6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol has a molecular weight of 346.82 g/mol, XLogP of 0.91, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol is sourced from PubChem (CID 143417496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).