8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione

C17H20N4O3S — CID 981765

IUPAC8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESC[C@@H](O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C17H20N4O3S/c1-11(22)10-25-17-18-14-13(15(23)19-16(24)20(14)2)21(17)9-8-12-6-4-3-5-7-12/h3-7,11,22H,8-10H2,1-2H3,(H,19,23,24)/t11-/m1/s1
InChIKeyYFWCASCQQIEPRS-LLVKDONJSA-N
MW360.44 g/mol
LogP1.14
Rot. Bonds6

About 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione

8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 981765) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID981765
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESC[C@@H](O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C17H20N4O3S/c1-11(22)10-25-17-18-14-13(15(23)19-16(24)20(14)2)21(17)9-8-12-6-4-3-5-7-12/h3-7,11,22H,8-10H2,1-2H3,(H,19,23,24)/t11-/m1/s1
InChIKeyYFWCASCQQIEPRS-LLVKDONJSA-N
XLogP1.14
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione with MolForge

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Related Compounds

8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3117104
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 981765) is 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione is C[C@@H](O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is YFWCASCQQIEPRS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11(22)10-25-17-18-14-13(15(23)19-16(24)20(14)2)21(17)9-8-12-6-4-3-5-7-12/h3-7,11,22H,8-10H2,1-2H3,(H,19,23,24)/t11-/m1/s1.
What are the key properties of 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 360.44 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 981765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).