6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one

C14H11N5O4S2 — CID 2836564

IUPAC6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C(c1ccncc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C14H11N5O4S2/c20-9-7(10(21)17-13(24)16-9)6(5-1-3-15-4-2-5)8-11(22)18-14(25)19-12(8)23/h1-4,6H,(H3,16,17,20,21,24)(H3,18,19,22,23,25)
InChIKeyXTZCJEJLPDVJNS-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.16
Rot. Bonds3

About 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2836564) has the molecular formula C14H11N5O4S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2836564
Molecular FormulaC14H11N5O4S2
Molecular Weight377.41 g/mol
Exact Mass377.03
IUPAC Name6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C(c1ccncc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C14H11N5O4S2/c20-9-7(10(21)17-13(24)16-9)6(5-1-3-15-4-2-5)8-11(22)18-14(25)19-12(8)23/h1-4,6H,(H3,16,17,20,21,24)(H3,18,19,22,23,25)
InChIKeyXTZCJEJLPDVJNS-UHFFFAOYSA-N
XLogP1.16
TPSA150.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 2836564) is 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1C(c1ccncc1)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is XTZCJEJLPDVJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S2/c20-9-7(10(21)17-13(24)16-9)6(5-1-3-15-4-2-5)8-11(22)18-14(25)19-12(8)23/h1-4,6H,(H3,16,17,20,21,24)(H3,18,19,22,23,25).
What are the key properties of 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 377.41 g/mol, XLogP of 1.16, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-pyridin-4-ylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2836564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).