(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

C24H30ClN4O6PS — CID 3002784

IUPAC(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C.Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C16H20ClN3S.C8H10NO6P/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14;1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21);2-3,11H,4H2,1H3,(H2,12,13,14)/t11-;/m0./s1
InChIKeyCJEXNMUKEPJLIW-MERQFXBCSA-N
MW569.02 g/mol
LogP5.04
Rot. Bonds6

About (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (PubChem CID 3002784) has the molecular formula C24H30ClN4O6PS and a molecular weight of 569.02 g/mol. Its IUPAC name is (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
PubChem CID3002784
Molecular FormulaC24H30ClN4O6PS
Molecular Weight569.02 g/mol
Exact Mass568.13
IUPAC Name(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C.Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C16H20ClN3S.C8H10NO6P/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14;1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21);2-3,11H,4H2,1H3,(H2,12,13,14)/t11-;/m0./s1
InChIKeyCJEXNMUKEPJLIW-MERQFXBCSA-N
XLogP5.04
TPSA140.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The IUPAC name of (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (CID 3002784) is (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.
What is the SMILES notation for (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The canonical SMILES for (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C.Cc1ncc(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The InChIKey is CJEXNMUKEPJLIW-MERQFXBCSA-N. The full InChI is InChI=1S/C16H20ClN3S.C8H10NO6P/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14;1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21);2-3,11H,4H2,1H3,(H2,12,13,14)/t11-;/m0./s1.
What are the key properties of (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate has a molecular weight of 569.02 g/mol, XLogP of 5.04, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is sourced from PubChem (CID 3002784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).