2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol

C21H21N5O3S2 — CID 22649140

IUPAC2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol
SMILESNc1nc2nc(SCc3cccc(Oc4ccccc4)c3)nc(NC(CO)CO)c2s1
InChIInChI=1S/C21H21N5O3S2/c22-20-24-19-17(31-20)18(23-14(10-27)11-28)25-21(26-19)30-12-13-5-4-8-16(9-13)29-15-6-2-1-3-7-15/h1-9,14,27-28H,10-12H2,(H3,22,23,24,25,26)
InChIKeyAQMYPMMNCOJRNO-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.52
Rot. Bonds9

About 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol

2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol (PubChem CID 22649140) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol
PubChem CID22649140
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol
SMILESNc1nc2nc(SCc3cccc(Oc4ccccc4)c3)nc(NC(CO)CO)c2s1
InChIInChI=1S/C21H21N5O3S2/c22-20-24-19-17(31-20)18(23-14(10-27)11-28)25-21(26-19)30-12-13-5-4-8-16(9-13)29-15-6-2-1-3-7-15/h1-9,14,27-28H,10-12H2,(H3,22,23,24,25,26)
InChIKeyAQMYPMMNCOJRNO-UHFFFAOYSA-N
XLogP3.52
TPSA126.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol (CID 22649140) is 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol is Nc1nc2nc(SCc3cccc(Oc4ccccc4)c3)nc(NC(CO)CO)c2s1.
What is the InChIKey of 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol?
The InChIKey is AQMYPMMNCOJRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c22-20-24-19-17(31-20)18(23-14(10-27)11-28)25-21(26-19)30-12-13-5-4-8-16(9-13)29-15-6-2-1-3-7-15/h1-9,14,27-28H,10-12H2,(H3,22,23,24,25,26).
What are the key properties of 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol?
2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol has a molecular weight of 455.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol is sourced from PubChem (CID 22649140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).