4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione

C20H17N5O2S — CID 25269044

IUPAC4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione
SMILESNc1nc(SCc2ccccc2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H17N5O2S/c21-16-15-17(24-20(23-16)28-12-14-9-5-2-6-10-14)25(19(27)18(26)22-15)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H2,21,23,24)
InChIKeyCCQMPJHOMKFSTQ-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.40
Rot. Bonds5

About 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione

4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione (PubChem CID 25269044) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione
PubChem CID25269044
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione
SMILESNc1nc(SCc2ccccc2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H17N5O2S/c21-16-15-17(24-20(23-16)28-12-14-9-5-2-6-10-14)25(19(27)18(26)22-15)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H2,21,23,24)
InChIKeyCCQMPJHOMKFSTQ-UHFFFAOYSA-N
XLogP2.40
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione?
The IUPAC name of 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione (CID 25269044) is 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione.
What is the SMILES notation for 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione?
The canonical SMILES for 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione is Nc1nc(SCc2ccccc2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione?
The InChIKey is CCQMPJHOMKFSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c21-16-15-17(24-20(23-16)28-12-14-9-5-2-6-10-14)25(19(27)18(26)22-15)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H2,21,23,24).
What are the key properties of 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione?
4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione has a molecular weight of 391.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione is sourced from PubChem (CID 25269044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).