4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione

C44H56N12O6 — CID 134382239

IUPAC4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(Nc3nc(OCCCC)nc4c3[nH]c(=O)c(=O)n4Cc3cccc(CN4CCCC4)c3)c1)C(O)C(=O)N2
InChIInChI=1S/C44H56N12O6/c1-3-5-18-61-43-49-35(45)33-37(51-43)56(41(59)39(57)47-33)27-31-21-30(25-54-16-9-10-17-54)22-32(23-31)46-36-34-38(52-44(50-36)62-19-6-4-2)55(42(60)40(58)48-34)26-29-13-11-12-28(20-29)24-53-14-7-8-15-53/h11-13,20-23,41,59H,3-10,14-19,24-27H2,1-2H3,(H,47,57)(H,48,58)(H2,45,49,51)(H,46,50,52)
InChIKeyAOYBMTVJOOQAHQ-UHFFFAOYSA-N
MW849.01 g/mol
LogP4.47
Rot. Bonds18

About 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione

4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione (PubChem CID 134382239) has the molecular formula C44H56N12O6 and a molecular weight of 849.01 g/mol. Its IUPAC name is 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
PubChem CID134382239
Molecular FormulaC44H56N12O6
Molecular Weight849.01 g/mol
Exact Mass848.44
IUPAC Name4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(Nc3nc(OCCCC)nc4c3[nH]c(=O)c(=O)n4Cc3cccc(CN4CCCC4)c3)c1)C(O)C(=O)N2
InChIInChI=1S/C44H56N12O6/c1-3-5-18-61-43-49-35(45)33-37(51-43)56(41(59)39(57)47-33)27-31-21-30(25-54-16-9-10-17-54)22-32(23-31)46-36-34-38(52-44(50-36)62-19-6-4-2)55(42(60)40(58)48-34)26-29-13-11-12-28(20-29)24-53-14-7-8-15-53/h11-13,20-23,41,59H,3-10,14-19,24-27H2,1-2H3,(H,47,57)(H,48,58)(H2,45,49,51)(H,46,50,52)
InChIKeyAOYBMTVJOOQAHQ-UHFFFAOYSA-N
XLogP4.47
TPSA221.98 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.01
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The IUPAC name of 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione (CID 134382239) is 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The canonical SMILES for 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione is CCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(Nc3nc(OCCCC)nc4c3[nH]c(=O)c(=O)n4Cc3cccc(CN4CCCC4)c3)c1)C(O)C(=O)N2.
What is the InChIKey of 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The InChIKey is AOYBMTVJOOQAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N12O6/c1-3-5-18-61-43-49-35(45)33-37(51-43)56(41(59)39(57)47-33)27-31-21-30(25-54-16-9-10-17-54)22-32(23-31)46-36-34-38(52-44(50-36)62-19-6-4-2)55(42(60)40(58)48-34)26-29-13-11-12-28(20-29)24-53-14-7-8-15-53/h11-13,20-23,41,59H,3-10,14-19,24-27H2,1-2H3,(H,47,57)(H,48,58)(H2,45,49,51)(H,46,50,52).
What are the key properties of 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione has a molecular weight of 849.01 g/mol, XLogP of 4.47, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 134382239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).