2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione

C17H22N6O3S — CID 25267610

IUPAC2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione
SMILESCCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3cc(C)on3)c2n1
InChIInChI=1S/C17H22N6O3S/c1-5-6-7-27-17-19-13(22(3)4)12-14(20-17)23(16(25)15(24)18-12)9-11-8-10(2)26-21-11/h8H,5-7,9H2,1-4H3,(H,18,24)
InChIKeyCZPHSQIKPSYCMD-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.78
Rot. Bonds7

About 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione

2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione (PubChem CID 25267610) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione
PubChem CID25267610
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione
SMILESCCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3cc(C)on3)c2n1
InChIInChI=1S/C17H22N6O3S/c1-5-6-7-27-17-19-13(22(3)4)12-14(20-17)23(16(25)15(24)18-12)9-11-8-10(2)26-21-11/h8H,5-7,9H2,1-4H3,(H,18,24)
InChIKeyCZPHSQIKPSYCMD-UHFFFAOYSA-N
XLogP1.78
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione with MolForge

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Related Compounds

N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide
CID 25268323
ethyl-dimethyl-[(5-methyl-1,2-oxazol-3-yl)methyl]azanium
CID 91095029
3-butyl-5-methyl-1,2-oxazole
CID 19872036
2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione
CID 25267259
9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one
CID 122671742
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]ethanesulfonamide
CID 61356856
3-bromo-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridin-2-one
CID 114760853
4-amino-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 54585905
4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione
CID 25269044
6-bromo-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37143581
2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 59286757
2-(1H-indol-3-yl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one
CID 135487341

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione?
The IUPAC name of 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione (CID 25267610) is 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione?
The canonical SMILES for 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione is CCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3cc(C)on3)c2n1.
What is the InChIKey of 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione?
The InChIKey is CZPHSQIKPSYCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-5-6-7-27-17-19-13(22(3)4)12-14(20-17)23(16(25)15(24)18-12)9-11-8-10(2)26-21-11/h8H,5-7,9H2,1-4H3,(H,18,24).
What are the key properties of 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione?
2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione has a molecular weight of 390.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 25267610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).