(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione

C19H18N6O4S — CID 167188593

IUPAC(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione
SMILESCn1c(=S)c2c(ncn2Cc2ccc(/C=C3\C(=O)NC(=O)NC3O)cc2)n(C)c1=O
InChIInChI=1S/C19H18N6O4S/c1-23-14-13(17(30)24(2)19(23)29)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(28)22-16(12)27/h3-7,9,15,26H,8H2,1-2H3,(H2,21,22,27,28)/b12-7-
InChIKeyXWCRXPSUGURIBR-GHXNOFRVSA-N
MW426.46 g/mol
LogP0.39
Rot. Bonds3

About (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione

(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione (PubChem CID 167188593) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione
PubChem CID167188593
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione
SMILESCn1c(=S)c2c(ncn2Cc2ccc(/C=C3\C(=O)NC(=O)NC3O)cc2)n(C)c1=O
InChIInChI=1S/C19H18N6O4S/c1-23-14-13(17(30)24(2)19(23)29)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(28)22-16(12)27/h3-7,9,15,26H,8H2,1-2H3,(H2,21,22,27,28)/b12-7-
InChIKeyXWCRXPSUGURIBR-GHXNOFRVSA-N
XLogP0.39
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione
CID 167133205
1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164804701
1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164952474
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 164804716
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155185551
7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 165086575
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
CID 164804714

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione (CID 167188593) is (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione is Cn1c(=S)c2c(ncn2Cc2ccc(/C=C3\C(=O)NC(=O)NC3O)cc2)n(C)c1=O.
What is the InChIKey of (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione?
The InChIKey is XWCRXPSUGURIBR-GHXNOFRVSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-23-14-13(17(30)24(2)19(23)29)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(28)22-16(12)27/h3-7,9,15,26H,8H2,1-2H3,(H2,21,22,27,28)/b12-7-.
What are the key properties of (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione?
(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione has a molecular weight of 426.46 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167188593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).