5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C40H50N8O8S4 — CID 43834908

IUPAC5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C(c2ccc(C(c3c(O)n(CC)c(=S)n(CC)c3=O)c3c(O)n(CC)c(=S)n(CC)c3=O)cc2)c2c(O)n(CC)c(=S)n(CC)c2=O)c(=O)n(CC)c1=S
InChIInChI=1S/C40H50N8O8S4/c1-9-41-29(49)25(30(50)42(10-2)37(41)57)23(26-31(51)43(11-3)38(58)44(12-4)32(26)52)21-17-19-22(20-18-21)24(27-33(53)45(13-5)39(59)46(14-6)34(27)54)28-35(55)47(15-7)40(60)48(16-8)36(28)56/h17-20,23-24,49,51,53,55H,9-16H2,1-8H3
InChIKeyVHXJZTZJTSDAJE-UHFFFAOYSA-N
MW899.16 g/mol
LogP5.80
Rot. Bonds14

About 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 43834908) has the molecular formula C40H50N8O8S4 and a molecular weight of 899.16 g/mol. Its IUPAC name is 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID43834908
Molecular FormulaC40H50N8O8S4
Molecular Weight899.16 g/mol
Exact Mass898.26
IUPAC Name5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C(c2ccc(C(c3c(O)n(CC)c(=S)n(CC)c3=O)c3c(O)n(CC)c(=S)n(CC)c3=O)cc2)c2c(O)n(CC)c(=S)n(CC)c2=O)c(=O)n(CC)c1=S
InChIInChI=1S/C40H50N8O8S4/c1-9-41-29(49)25(30(50)42(10-2)37(41)57)23(26-31(51)43(11-3)38(58)44(12-4)32(26)52)21-17-19-22(20-18-21)24(27-33(53)45(13-5)39(59)46(14-6)34(27)54)28-35(55)47(15-7)40(60)48(16-8)36(28)56/h17-20,23-24,49,51,53,55H,9-16H2,1-8H3
InChIKeyVHXJZTZJTSDAJE-UHFFFAOYSA-N
XLogP5.80
TPSA188.64 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.16
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 43834908) is 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(C(c2ccc(C(c3c(O)n(CC)c(=S)n(CC)c3=O)c3c(O)n(CC)c(=S)n(CC)c3=O)cc2)c2c(O)n(CC)c(=S)n(CC)c2=O)c(=O)n(CC)c1=S.
What is the InChIKey of 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VHXJZTZJTSDAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O8S4/c1-9-41-29(49)25(30(50)42(10-2)37(41)57)23(26-31(51)43(11-3)38(58)44(12-4)32(26)52)21-17-19-22(20-18-21)24(27-33(53)45(13-5)39(59)46(14-6)34(27)54)28-35(55)47(15-7)40(60)48(16-8)36(28)56/h17-20,23-24,49,51,53,55H,9-16H2,1-8H3.
What are the key properties of 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 899.16 g/mol, XLogP of 5.80, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 43834908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).