(4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione

C17H18N8O2S — CID 28748259

IUPAC(4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione
SMILESC=CCn1c(SC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)nnc1-c1cccnc1
InChIInChI=1S/C17H18N8O2S/c1-4-8-25-12(10-6-5-7-18-9-10)21-22-16(25)28-15-19-11-13(20-15)23(2)17(27)24(3)14(11)26/h4-7,9,11,13H,1,8H2,2-3H3,(H,19,20)/t11-,13-/m1/s1
InChIKeyBACHAZUGZQUHIO-DGCLKSJQSA-N
MW398.45 g/mol
LogP0.80
Rot. Bonds4

About (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione

(4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 28748259) has the molecular formula C17H18N8O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name(4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione
PubChem CID28748259
Molecular FormulaC17H18N8O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name(4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione
SMILESC=CCn1c(SC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)nnc1-c1cccnc1
InChIInChI=1S/C17H18N8O2S/c1-4-8-25-12(10-6-5-7-18-9-10)21-22-16(25)28-15-19-11-13(20-15)23(2)17(27)24(3)14(11)26/h4-7,9,11,13H,1,8H2,2-3H3,(H,19,20)/t11-,13-/m1/s1
InChIKeyBACHAZUGZQUHIO-DGCLKSJQSA-N
XLogP0.80
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 6466318
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40740868
N-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1315316
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133427037
N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17416627
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40939474
(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40740680
3-(5-methyl-1-prop-2-enylpyrrol-2-yl)pyridine
CID 91672118
2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6469495
N-(3-chloro-4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1046215
4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
CID 153225745

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione (CID 28748259) is (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione is C=CCn1c(SC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)nnc1-c1cccnc1.
What is the InChIKey of (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is BACHAZUGZQUHIO-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H18N8O2S/c1-4-8-25-12(10-6-5-7-18-9-10)21-22-16(25)28-15-19-11-13(20-15)23(2)17(27)24(3)14(11)26/h4-7,9,11,13H,1,8H2,2-3H3,(H,19,20)/t11-,13-/m1/s1.
What are the key properties of (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione?
(4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 398.45 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 28748259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).