bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate

About bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate

bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (PubChem CID 135376195) has the molecular formula C18H22N12O8S and a molecular weight of 566.52 g/mol. Its IUPAC name is bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.

Molecular Properties

Compound Name	bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
PubChem CID	135376195
Molecular Formula	C18H22N12O8S
Molecular Weight	566.52 g/mol
Exact Mass	566.14
IUPAC Name	bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
SMILES	Cn1ncc2c1[C@@H](/C(N)=N/O)N1C[C@@H]2N(OS(=O)(=O)ON2C(=O)N3C[C@H]2c2cnn(C)c2[C@H]3/C(N)=N/O)C1=O
InChI	InChI=1S/C18H22N12O8S/c1-25-11-7(3-21-25)9-5-27(13(11)15(19)23-33)17(31)29(9)37-39(35,36)38-30-10-6-28(18(30)32)14(16(20)24-34)12-8(10)4-22-26(12)2/h3-4,9-10,13-14,33-34H,5-6H2,1-2H3,(H2,19,23)(H2,20,24)/t9-,10-,13-,14-/m0/s1
InChIKey	FSLPDMGJZQNFND-NUZBWSBOSA-N
XLogP	-1.88
TPSA	252.56 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?

The IUPAC name of bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (CID 135376195) is bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.

What is the SMILES notation for bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?

The canonical SMILES for bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate is Cn1ncc2c1[C@@H](/C(N)=N/O)N1C[C@@H]2N(OS(=O)(=O)ON2C(=O)N3C[C@H]2c2cnn(C)c2[C@H]3/C(N)=N/O)C1=O.

What is the InChIKey of bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?

The InChIKey is FSLPDMGJZQNFND-NUZBWSBOSA-N. The full InChI is InChI=1S/C18H22N12O8S/c1-25-11-7(3-21-25)9-5-27(13(11)15(19)23-33)17(31)29(9)37-39(35,36)38-30-10-6-28(18(30)32)14(16(20)24-34)12-8(10)4-22-26(12)2/h3-4,9-10,13-14,33-34H,5-6H2,1-2H3,(H2,19,23)(H2,20,24)/t9-,10-,13-,14-/m0/s1.

What are the key properties of bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?

bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate has a molecular weight of 566.52 g/mol, XLogP of -1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate is sourced from PubChem (CID 135376195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).