azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)

C30H24N12O3S2Y2-2 — CID 160869438

IUPACazanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)
SMILESCc1cccc2nc(CSc3ncnc4nc[nH]c34)[n-]c(=O)c12.Cc1cccc2nc(CSc3ncnc4nc[nH]c34)oc(=O)c12.[NH2-].[Y].[Y]
InChIInChI=1S/C15H12N6OS.C15H11N5O2S.H2N.2Y/c1-8-3-2-4-9-11(8)14(22)21-10(20-9)5-23-15-12-13(17-6-16-12)18-7-19-15;1-8-3-2-4-9-11(8)15(21)22-10(20-9)5-23-14-12-13(17-6-16-12)18-7-19-14;;;/h2-4,6-7H,5H2,1H3,(H2,16,17,18,19,20,21,22);2-4,6-7H,5H2,1H3,(H,16,17,18,19);1H2;;/q;;-1;;/p-1
InChIKeyIVIKKOJGRVMTQN-UHFFFAOYSA-M
MW842.55 g/mol
LogP4.99
Rot. Bonds6

About azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)

azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium) (PubChem CID 160869438) has the molecular formula C30H24N12O3S2Y2-2 and a molecular weight of 842.55 g/mol. Its IUPAC name is azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium).

Molecular Properties

Compound Nameazanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)
PubChem CID160869438
Molecular FormulaC30H24N12O3S2Y2-2
Molecular Weight842.55 g/mol
Exact Mass841.97
IUPAC Nameazanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)
SMILESCc1cccc2nc(CSc3ncnc4nc[nH]c34)[n-]c(=O)c12.Cc1cccc2nc(CSc3ncnc4nc[nH]c34)oc(=O)c12.[NH2-].[Y].[Y]
InChIInChI=1S/C15H12N6OS.C15H11N5O2S.H2N.2Y/c1-8-3-2-4-9-11(8)14(22)21-10(20-9)5-23-15-12-13(17-6-16-12)18-7-19-15;1-8-3-2-4-9-11(8)15(21)22-10(20-9)5-23-14-12-13(17-6-16-12)18-7-19-14;;;/h2-4,6-7H,5H2,1H3,(H2,16,17,18,19,20,21,22);2-4,6-7H,5H2,1H3,(H,16,17,18,19);1H2;;/q;;-1;;/p-1
InChIKeyIVIKKOJGRVMTQN-UHFFFAOYSA-M
XLogP4.99
TPSA229.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)?
The IUPAC name of azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium) (CID 160869438) is azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium).
What is the SMILES notation for azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)?
The canonical SMILES for azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium) is Cc1cccc2nc(CSc3ncnc4nc[nH]c34)[n-]c(=O)c12.Cc1cccc2nc(CSc3ncnc4nc[nH]c34)oc(=O)c12.[NH2-].[Y].[Y].
What is the InChIKey of azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)?
The InChIKey is IVIKKOJGRVMTQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N6OS.C15H11N5O2S.H2N.2Y/c1-8-3-2-4-9-11(8)14(22)21-10(20-9)5-23-15-12-13(17-6-16-12)18-7-19-15;1-8-3-2-4-9-11(8)15(21)22-10(20-9)5-23-14-12-13(17-6-16-12)18-7-19-14;;;/h2-4,6-7H,5H2,1H3,(H2,16,17,18,19,20,21,22);2-4,6-7H,5H2,1H3,(H,16,17,18,19);1H2;;/q;;-1;;/p-1.
What are the key properties of azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium)?
azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium) has a molecular weight of 842.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)-3,1-benzoxazin-4-one;5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;bis(yttrium) is sourced from PubChem (CID 160869438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).