[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate

C18H20N8O3S — CID 73442319

IUPAC[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate
SMILESCC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)CS)cc1
InChIInChI=1S/C18H20N8O3S/c1-9(27)26(11-2-4-12(5-3-11)29-17(28)13(19)8-30)7-10-6-22-16-14(23-10)15(20)24-18(21)25-16/h2-6,13,30H,7-8,19H2,1H3,(H4,20,21,22,24,25)
InChIKeyYQOAKOUCNLWPAD-UHFFFAOYSA-N
MW428.48 g/mol
LogP0.30
Rot. Bonds6

About [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate

[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate (PubChem CID 73442319) has the molecular formula C18H20N8O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate
PubChem CID73442319
Molecular FormulaC18H20N8O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate
SMILESCC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)CS)cc1
InChIInChI=1S/C18H20N8O3S/c1-9(27)26(11-2-4-12(5-3-11)29-17(28)13(19)8-30)7-10-6-22-16-14(23-10)15(20)24-18(21)25-16/h2-6,13,30H,7-8,19H2,1H3,(H4,20,21,22,24,25)
InChIKeyYQOAKOUCNLWPAD-UHFFFAOYSA-N
XLogP0.30
TPSA176.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate?
The IUPAC name of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate (CID 73442319) is [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate?
The canonical SMILES for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate is CC(=O)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC(=O)C(N)CS)cc1.
What is the InChIKey of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate?
The InChIKey is YQOAKOUCNLWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3S/c1-9(27)26(11-2-4-12(5-3-11)29-17(28)13(19)8-30)7-10-6-22-16-14(23-10)15(20)24-18(21)25-16/h2-6,13,30H,7-8,19H2,1H3,(H4,20,21,22,24,25).
What are the key properties of [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate?
[4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate has a molecular weight of 428.48 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-[(2,4-diaminopteridin-6-yl)methyl]amino]phenyl] 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 73442319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).