2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide

C11H15N5O5S — CID 7007061

IUPAC2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SC[C@@H](O)CO)n2CC(N)=O
InChIInChI=1S/C11H15N5O5S/c1-15-8-7(9(20)14-10(15)21)16(2-6(12)19)11(13-8)22-4-5(18)3-17/h5,17-18H,2-4H2,1H3,(H2,12,19)(H,14,20,21)/t5-/m0/s1
InChIKeyJUBPTGCYPSNKLE-YFKPBYRVSA-N
MW329.34 g/mol
LogP-2.65
Rot. Bonds6

About 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide

2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide (PubChem CID 7007061) has the molecular formula C11H15N5O5S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide
PubChem CID7007061
Molecular FormulaC11H15N5O5S
Molecular Weight329.34 g/mol
Exact Mass329.08
IUPAC Name2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SC[C@@H](O)CO)n2CC(N)=O
InChIInChI=1S/C11H15N5O5S/c1-15-8-7(9(20)14-10(15)21)16(2-6(12)19)11(13-8)22-4-5(18)3-17/h5,17-18H,2-4H2,1H3,(H2,12,19)(H,14,20,21)/t5-/m0/s1
InChIKeyJUBPTGCYPSNKLE-YFKPBYRVSA-N
XLogP-2.65
TPSA156.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide with MolForge

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Related Compounds

ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 3125687
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 41036449
7-[(E)-but-2-enyl]-8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008123
7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008122
8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
CID 776792
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3117104
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The IUPAC name of 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide (CID 7007061) is 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide.
What is the SMILES notation for 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The canonical SMILES for 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide is Cn1c(=O)[nH]c(=O)c2c1nc(SC[C@@H](O)CO)n2CC(N)=O.
What is the InChIKey of 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The InChIKey is JUBPTGCYPSNKLE-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H15N5O5S/c1-15-8-7(9(20)14-10(15)21)16(2-6(12)19)11(13-8)22-4-5(18)3-17/h5,17-18H,2-4H2,1H3,(H2,12,19)(H,14,20,21)/t5-/m0/s1.
What are the key properties of 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide?
2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 329.34 g/mol, XLogP of -2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 7007061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).