(2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

C17H22N6OS2 — CID 71625501

IUPAC(2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)C[C@H](CO)Nc1nc(SCc2cccnc2)nc2nc(N)sc12
InChIInChI=1S/C17H22N6OS2/c1-10(2)6-12(8-24)20-14-13-15(21-16(18)26-13)23-17(22-14)25-9-11-4-3-5-19-7-11/h3-5,7,10,12,24H,6,8-9H2,1-2H3,(H3,18,20,21,22,23)/t12-/m1/s1
InChIKeyOZOOZAKVEHZRJN-GFCCVEGCSA-N
MW390.54 g/mol
LogP3.17
Rot. Bonds8

About (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

(2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (PubChem CID 71625501) has the molecular formula C17H22N6OS2 and a molecular weight of 390.54 g/mol. Its IUPAC name is (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
PubChem CID71625501
Molecular FormulaC17H22N6OS2
Molecular Weight390.54 g/mol
Exact Mass390.13
IUPAC Name(2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)C[C@H](CO)Nc1nc(SCc2cccnc2)nc2nc(N)sc12
InChIInChI=1S/C17H22N6OS2/c1-10(2)6-12(8-24)20-14-13-15(21-16(18)26-13)23-17(22-14)25-9-11-4-3-5-19-7-11/h3-5,7,10,12,24H,6,8-9H2,1-2H3,(H3,18,20,21,22,23)/t12-/m1/s1
InChIKeyOZOOZAKVEHZRJN-GFCCVEGCSA-N
XLogP3.17
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (CID 71625501) is (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is CC(C)C[C@H](CO)Nc1nc(SCc2cccnc2)nc2nc(N)sc12.
What is the InChIKey of (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The InChIKey is OZOOZAKVEHZRJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N6OS2/c1-10(2)6-12(8-24)20-14-13-15(21-16(18)26-13)23-17(22-14)25-9-11-4-3-5-19-7-11/h3-5,7,10,12,24H,6,8-9H2,1-2H3,(H3,18,20,21,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
(2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol has a molecular weight of 390.54 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-amino-5-(pyridin-3-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 71625501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).