(3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane

C21H27N5O2 — CID 135592864

IUPAC(3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.CC/N=c1\ncn(CC)c2nc(C(O)c3ccccc3)[nH]c12
InChIInChI=1S/C16H19N5O.C5H8O/c1-3-17-14-12-16(21(4-2)10-18-14)20-15(19-12)13(22)11-8-6-5-7-9-11;1-2-5-3-4(1)6-5/h5-10,13,22H,3-4H2,1-2H3,(H,19,20);4-5H,1-3H2/b17-14-;
InChIKeyCRBQFMLTZUZERK-SBBUSYCLSA-N
MW381.48 g/mol
LogP2.72
Rot. Bonds4

About (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane

(3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane (PubChem CID 135592864) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name(3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane
PubChem CID135592864
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.CC/N=c1\ncn(CC)c2nc(C(O)c3ccccc3)[nH]c12
InChIInChI=1S/C16H19N5O.C5H8O/c1-3-17-14-12-16(21(4-2)10-18-14)20-15(19-12)13(22)11-8-6-5-7-9-11;1-2-5-3-4(1)6-5/h5-10,13,22H,3-4H2,1-2H3,(H,19,20);4-5H,1-3H2/b17-14-;
InChIKeyCRBQFMLTZUZERK-SBBUSYCLSA-N
XLogP2.72
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane?
The IUPAC name of (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane (CID 135592864) is (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane?
The canonical SMILES for (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane is C1CC2CC1O2.CC/N=c1\ncn(CC)c2nc(C(O)c3ccccc3)[nH]c12.
What is the InChIKey of (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane?
The InChIKey is CRBQFMLTZUZERK-SBBUSYCLSA-N. The full InChI is InChI=1S/C16H19N5O.C5H8O/c1-3-17-14-12-16(21(4-2)10-18-14)20-15(19-12)13(22)11-8-6-5-7-9-11;1-2-5-3-4(1)6-5/h5-10,13,22H,3-4H2,1-2H3,(H,19,20);4-5H,1-3H2/b17-14-;.
What are the key properties of (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane?
(3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane has a molecular weight of 381.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6-ethylimino-7H-purin-8-yl)-phenylmethanol;5-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 135592864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).