4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione

C17H17Cl2N5O2S — CID 25168577

IUPAC4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione
SMILESCCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C17H17Cl2N5O2S/c1-2-3-6-27-17-22-13(20)12-14(23-17)24(16(26)15(25)21-12)8-9-4-5-10(18)11(19)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyMUOUONDZFUZNIO-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.31
Rot. Bonds6

About 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione

4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione (PubChem CID 25168577) has the molecular formula C17H17Cl2N5O2S and a molecular weight of 426.33 g/mol. Its IUPAC name is 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione
PubChem CID25168577
Molecular FormulaC17H17Cl2N5O2S
Molecular Weight426.33 g/mol
Exact Mass425.05
IUPAC Name4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione
SMILESCCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C17H17Cl2N5O2S/c1-2-3-6-27-17-22-13(20)12-14(23-17)24(16(26)15(25)21-12)8-9-4-5-10(18)11(19)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyMUOUONDZFUZNIO-UHFFFAOYSA-N
XLogP3.31
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione?
The IUPAC name of 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione (CID 25168577) is 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione?
The canonical SMILES for 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione is CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1.
What is the InChIKey of 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione?
The InChIKey is MUOUONDZFUZNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2S/c1-2-3-6-27-17-22-13(20)12-14(23-17)24(16(26)15(25)21-12)8-9-4-5-10(18)11(19)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,25)(H2,20,22,23).
What are the key properties of 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione?
4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione has a molecular weight of 426.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butylsulfanyl-8-[(3,4-dichlorophenyl)methyl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 25168577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).