[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C15H25N5OS — CID 135093502

IUPAC[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCSc1nc(N)cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C15H25N5OS/c1-19-6-3-4-15(10-21)5-7-20(9-11(15)19)13-8-12(16)17-14(18-13)22-2/h8,11,21H,3-7,9-10H2,1-2H3,(H2,16,17,18)/t11-,15-/m1/s1
InChIKeyBBKSTIQHXWFQIQ-IAQYHMDHSA-N
MW323.47 g/mol
LogP1.06
Rot. Bonds3

About [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135093502) has the molecular formula C15H25N5OS and a molecular weight of 323.47 g/mol. Its IUPAC name is [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135093502
Molecular FormulaC15H25N5OS
Molecular Weight323.47 g/mol
Exact Mass323.18
IUPAC Name[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCSc1nc(N)cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C15H25N5OS/c1-19-6-3-4-15(10-21)5-7-20(9-11(15)19)13-8-12(16)17-14(18-13)22-2/h8,11,21H,3-7,9-10H2,1-2H3,(H2,16,17,18)/t11-,15-/m1/s1
InChIKeyBBKSTIQHXWFQIQ-IAQYHMDHSA-N
XLogP1.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135093502) is [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CSc1nc(N)cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)n1.
What is the InChIKey of [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is BBKSTIQHXWFQIQ-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H25N5OS/c1-19-6-3-4-15(10-21)5-7-20(9-11(15)19)13-8-12(16)17-14(18-13)22-2/h8,11,21H,3-7,9-10H2,1-2H3,(H2,16,17,18)/t11-,15-/m1/s1.
What are the key properties of [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 323.47 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135093502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).