[1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C12H16ClN3O2S — CID 170565072

IUPAC[1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCCc2nc(Cl)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C12H16ClN3O2S/c13-11-14-8-3-1-6-19(18)9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16)/t19-/m1/s1
InChIKeyDZOMBDKHBZJSKO-LJQANCHMSA-N
MW301.80 g/mol
LogP1.51
Rot. Bonds3

About [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 170565072) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID170565072
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name[1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCCc2nc(Cl)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C12H16ClN3O2S/c13-11-14-8-3-1-6-19(18)9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16)/t19-/m1/s1
InChIKeyDZOMBDKHBZJSKO-LJQANCHMSA-N
XLogP1.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 170565072) is [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CCCc2nc(Cl)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is DZOMBDKHBZJSKO-LJQANCHMSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c13-11-14-8-3-1-6-19(18)9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16)/t19-/m1/s1.
What are the key properties of [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 301.80 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-chloro-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 170565072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).