2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane

C13H24N6O4S — CID 153344787

IUPAC2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane
SMILESCC(COS(N)=O)OC(C)n1cnc2c(=O)[nH]c(N)nc21.CCC
InChIInChI=1S/C10H16N6O4S.C3H8/c1-5(3-19-21(12)18)20-6(2)16-4-13-7-8(16)14-10(11)15-9(7)17;1-3-2/h4-6H,3,12H2,1-2H3,(H3,11,14,15,17);3H2,1-2H3
InChIKeyXPLOVVNHFJJZNV-UHFFFAOYSA-N
MW360.44 g/mol
LogP0.60
Rot. Bonds6

About 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane

2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane (PubChem CID 153344787) has the molecular formula C13H24N6O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane.

Molecular Properties

Compound Name2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane
PubChem CID153344787
Molecular FormulaC13H24N6O4S
Molecular Weight360.44 g/mol
Exact Mass360.16
IUPAC Name2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane
SMILESCC(COS(N)=O)OC(C)n1cnc2c(=O)[nH]c(N)nc21.CCC
InChIInChI=1S/C10H16N6O4S.C3H8/c1-5(3-19-21(12)18)20-6(2)16-4-13-7-8(16)14-10(11)15-9(7)17;1-3-2/h4-6H,3,12H2,1-2H3,(H3,11,14,15,17);3H2,1-2H3
InChIKeyXPLOVVNHFJJZNV-UHFFFAOYSA-N
XLogP0.60
TPSA151.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one
CID 137196651
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
CID 137148831
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
CID 137192397
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane?
The IUPAC name of 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane (CID 153344787) is 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane.
What is the SMILES notation for 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane?
The canonical SMILES for 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane is CC(COS(N)=O)OC(C)n1cnc2c(=O)[nH]c(N)nc21.CCC.
What is the InChIKey of 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane?
The InChIKey is XPLOVVNHFJJZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O4S.C3H8/c1-5(3-19-21(12)18)20-6(2)16-4-13-7-8(16)14-10(11)15-9(7)17;1-3-2/h4-6H,3,12H2,1-2H3,(H3,11,14,15,17);3H2,1-2H3.
What are the key properties of 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane?
2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane has a molecular weight of 360.44 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane is sourced from PubChem (CID 153344787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).