8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

C21H20N4O3S — CID 985833

IUPAC8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(S[C@@H](c3ccccc3)[C@@H](O)c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C21H20N4O3S/c1-24-18-15(19(27)25(2)21(24)28)22-20(23-18)29-17(14-11-7-4-8-12-14)16(26)13-9-5-3-6-10-13/h3-12,16-17,26H,1-2H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyPUKSCJAZVQICKA-IRXDYDNUSA-N
MW408.48 g/mol
LogP2.53
Rot. Bonds5

About 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 985833) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID985833
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(S[C@@H](c3ccccc3)[C@@H](O)c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C21H20N4O3S/c1-24-18-15(19(27)25(2)21(24)28)22-20(23-18)29-17(14-11-7-4-8-12-14)16(26)13-9-5-3-6-10-13/h3-12,16-17,26H,1-2H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyPUKSCJAZVQICKA-IRXDYDNUSA-N
XLogP2.53
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 155514100
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 165004518
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (CID 985833) is 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(S[C@@H](c3ccccc3)[C@@H](O)c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is PUKSCJAZVQICKA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-24-18-15(19(27)25(2)21(24)28)22-20(23-18)29-17(14-11-7-4-8-12-14)16(26)13-9-5-3-6-10-13/h3-12,16-17,26H,1-2H3,(H,22,23)/t16-,17-/m0/s1.
What are the key properties of 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 408.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 985833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).