N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C11H15N5O2S — CID 171389856

IUPACN-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1
InChIInChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1
InChIKeyNIEGNBSQCXGIRB-QMMMGPOBSA-N
MW281.34 g/mol
LogP0.59
Rot. Bonds3

About N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 171389856) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID171389856
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC NameN-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1
InChIInChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1
InChIKeyNIEGNBSQCXGIRB-QMMMGPOBSA-N
XLogP0.59
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 171389856) is N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is O=S1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1.
What is the InChIKey of N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is NIEGNBSQCXGIRB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 281.34 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothian-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171389856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).