2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide

C12H18N6O3S — CID 166788995

IUPAC2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2c(=O)[nH]c(N)nc2n1CCO
InChIInChI=1S/C12H18N6O3S/c1-2-3-14-7(20)6-22-12-15-8-9(18(12)4-5-19)16-11(13)17-10(8)21/h19H,2-6H2,1H3,(H,14,20)(H3,13,16,17,21)
InChIKeyDXPQHSKRDIWKBM-UHFFFAOYSA-N
MW326.38 g/mol
LogP-0.69
Rot. Bonds7

About 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide

2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide (PubChem CID 166788995) has the molecular formula C12H18N6O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
PubChem CID166788995
Molecular FormulaC12H18N6O3S
Molecular Weight326.38 g/mol
Exact Mass326.12
IUPAC Name2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2c(=O)[nH]c(N)nc2n1CCO
InChIInChI=1S/C12H18N6O3S/c1-2-3-14-7(20)6-22-12-15-8-9(18(12)4-5-19)16-11(13)17-10(8)21/h19H,2-6H2,1H3,(H,14,20)(H3,13,16,17,21)
InChIKeyDXPQHSKRDIWKBM-UHFFFAOYSA-N
XLogP-0.69
TPSA138.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 139523369
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788821
2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788906
N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide
CID 166788889
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333
2-amino-8-ethyl-4,7-dioxo-3H-pteridine-6-carboxylic acid
CID 135436104
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one
CID 166788856
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide
CID 135630811
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 63313356

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide (CID 166788995) is 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nc2c(=O)[nH]c(N)nc2n1CCO.
What is the InChIKey of 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide?
The InChIKey is DXPQHSKRDIWKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3S/c1-2-3-14-7(20)6-22-12-15-8-9(18(12)4-5-19)16-11(13)17-10(8)21/h19H,2-6H2,1H3,(H,14,20)(H3,13,16,17,21).
What are the key properties of 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide?
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide has a molecular weight of 326.38 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 166788995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).