6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one

C16H15N5O4S2 — CID 2928921

IUPAC6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIInChI=1S/C16H15N5O4S2/c1-20-13(24)9(11(22)18-15(20)26)8(7-5-3-4-6-17-7)10-12(23)19-16(27)21(2)14(10)25/h3-6,8,24-25H,1-2H3,(H,18,22,26)(H,19,23,27)
InChIKeyKTLIMRLDAZNZAJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.19
Rot. Bonds3

About 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 2928921) has the molecular formula C16H15N5O4S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID2928921
Molecular FormulaC16H15N5O4S2
Molecular Weight405.46 g/mol
Exact Mass405.06
IUPAC Name6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIInChI=1S/C16H15N5O4S2/c1-20-13(24)9(11(22)18-15(20)26)8(7-5-3-4-6-17-7)10-12(23)19-16(27)21(2)14(10)25/h3-6,8,24-25H,1-2H3,(H,18,22,26)(H,19,23,27)
InChIKeyKTLIMRLDAZNZAJ-UHFFFAOYSA-N
XLogP1.19
TPSA128.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 2928921) is 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KTLIMRLDAZNZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S2/c1-20-13(24)9(11(22)18-15(20)26)8(7-5-3-4-6-17-7)10-12(23)19-16(27)21(2)14(10)25/h3-6,8,24-25H,1-2H3,(H,18,22,26)(H,19,23,27).
What are the key properties of 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 405.46 g/mol, XLogP of 1.19, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2928921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).