(1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol

C14H21ClN6O — CID 3010794

IUPAC(1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol
SMILESC[C@@H](O)[C@@H]1C[C@H](CCn2nnc3c(Cl)nc(N)nc32)C1(C)C
InChIInChI=1S/C14H21ClN6O/c1-7(22)9-6-8(14(9,2)3)4-5-21-12-10(19-20-21)11(15)17-13(16)18-12/h7-9,22H,4-6H2,1-3H3,(H2,16,17,18)/t7-,8+,9+/m1/s1
InChIKeyHOVPFQZBMCZWPL-VGMNWLOBSA-N
MW324.82 g/mol
LogP1.89
Rot. Bonds4

About (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol

(1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol (PubChem CID 3010794) has the molecular formula C14H21ClN6O and a molecular weight of 324.82 g/mol. Its IUPAC name is (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol
PubChem CID3010794
Molecular FormulaC14H21ClN6O
Molecular Weight324.82 g/mol
Exact Mass324.15
IUPAC Name(1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol
SMILESC[C@@H](O)[C@@H]1C[C@H](CCn2nnc3c(Cl)nc(N)nc32)C1(C)C
InChIInChI=1S/C14H21ClN6O/c1-7(22)9-6-8(14(9,2)3)4-5-21-12-10(19-20-21)11(15)17-13(16)18-12/h7-9,22H,4-6H2,1-3H3,(H2,16,17,18)/t7-,8+,9+/m1/s1
InChIKeyHOVPFQZBMCZWPL-VGMNWLOBSA-N
XLogP1.89
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol?
The IUPAC name of (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol (CID 3010794) is (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol.
What is the SMILES notation for (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol?
The canonical SMILES for (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol is C[C@@H](O)[C@@H]1C[C@H](CCn2nnc3c(Cl)nc(N)nc32)C1(C)C.
What is the InChIKey of (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol?
The InChIKey is HOVPFQZBMCZWPL-VGMNWLOBSA-N. The full InChI is InChI=1S/C14H21ClN6O/c1-7(22)9-6-8(14(9,2)3)4-5-21-12-10(19-20-21)11(15)17-13(16)18-12/h7-9,22H,4-6H2,1-3H3,(H2,16,17,18)/t7-,8+,9+/m1/s1.
What are the key properties of (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol?
(1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol has a molecular weight of 324.82 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol is sourced from PubChem (CID 3010794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).