2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol

C12H19N5OS — CID 24899717

IUPAC2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol
SMILESCSCC(CO)CNCc1c[nH]c2c(N)ncnc12
InChIInChI=1S/C12H19N5OS/c1-19-6-8(5-18)2-14-3-9-4-15-11-10(9)16-7-17-12(11)13/h4,7-8,14-15,18H,2-3,5-6H2,1H3,(H2,13,16,17)
InChIKeyNYXKMBKLUHCNNO-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.60
Rot. Bonds7

About 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol

2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol (PubChem CID 24899717) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol
PubChem CID24899717
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol
SMILESCSCC(CO)CNCc1c[nH]c2c(N)ncnc12
InChIInChI=1S/C12H19N5OS/c1-19-6-8(5-18)2-14-3-9-4-15-11-10(9)16-7-17-12(11)13/h4,7-8,14-15,18H,2-3,5-6H2,1H3,(H2,13,16,17)
InChIKeyNYXKMBKLUHCNNO-UHFFFAOYSA-N
XLogP0.60
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol?
The IUPAC name of 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol (CID 24899717) is 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol.
What is the SMILES notation for 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol?
The canonical SMILES for 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol is CSCC(CO)CNCc1c[nH]c2c(N)ncnc12.
What is the InChIKey of 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol?
The InChIKey is NYXKMBKLUHCNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-19-6-8(5-18)2-14-3-9-4-15-11-10(9)16-7-17-12(11)13/h4,7-8,14-15,18H,2-3,5-6H2,1H3,(H2,13,16,17).
What are the key properties of 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol?
2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol has a molecular weight of 281.38 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol is sourced from PubChem (CID 24899717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).