8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione

C20H21N8O5S+ — CID 136817635

IUPAC8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione
SMILESCOc1ccc(-n2c(O)c(/C=N/NC3=[N+]=C4C(C(=O)N(C)C(=O)N4C)N3C)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H20N8O5S/c1-25-13-14(26(2)20(32)27(3)17(13)31)22-18(25)24-21-9-12-15(29)23-19(34)28(16(12)30)10-5-7-11(33-4)8-6-10/h5-9,13H,1-4H3,(H2,21,23,29,30,34)/p+1
InChIKeyRINJQQIXSFRZGM-UHFFFAOYSA-O
MW485.51 g/mol
LogP-0.81
Rot. Bonds4

About 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione

8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione (PubChem CID 136817635) has the molecular formula C20H21N8O5S+ and a molecular weight of 485.51 g/mol. Its IUPAC name is 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione
PubChem CID136817635
Molecular FormulaC20H21N8O5S+
Molecular Weight485.51 g/mol
Exact Mass485.14
IUPAC Name8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione
SMILESCOc1ccc(-n2c(O)c(/C=N/NC3=[N+]=C4C(C(=O)N(C)C(=O)N4C)N3C)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H20N8O5S/c1-25-13-14(26(2)20(32)27(3)17(13)31)22-18(25)24-21-9-12-15(29)23-19(34)28(16(12)30)10-5-7-11(33-4)8-6-10/h5-9,13H,1-4H3,(H2,21,23,29,30,34)/p+1
InChIKeyRINJQQIXSFRZGM-UHFFFAOYSA-O
XLogP-0.81
TPSA149.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate
CID 136817627
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1402189
6-hydroxy-1-(4-methoxyphenyl)-5-[[(4-nitrophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
CID 137073995
[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
CID 2024298
8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 137273846
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1395782
6-hydroxy-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3113249
2-hydroxy-N-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1391445

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione?
The IUPAC name of 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione (CID 136817635) is 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione is COc1ccc(-n2c(O)c(/C=N/NC3=[N+]=C4C(C(=O)N(C)C(=O)N4C)N3C)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione?
The InChIKey is RINJQQIXSFRZGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N8O5S/c1-25-13-14(26(2)20(32)27(3)17(13)31)22-18(25)24-21-9-12-15(29)23-19(34)28(16(12)30)10-5-7-11(33-4)8-6-10/h5-9,13H,1-4H3,(H2,21,23,29,30,34)/p+1.
What are the key properties of 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione?
8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione has a molecular weight of 485.51 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione is sourced from PubChem (CID 136817635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).