(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide

C21H27IN9O7PS3 — CID 10417729

About (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide (PubChem CID 10417729) has the molecular formula C21H27IN9O7PS3 and a molecular weight of 771.58 g/mol. Its IUPAC name is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide
• PubChem CID: 10417729
• Molecular Formula: C21H27IN9O7PS3
• Molecular Weight: 771.58 g/mol
• Exact Mass: 771.00
• IUPAC Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide
• SMILES: COP(=O)(/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(N)c(C)c(N)[n+]3N)CS[C@H]12)c1csc(N)n1)OC.[I-]
• InChI: InChI=1S/C21H26N9O7PS3.HI/c1-8-14(22)28-21(30(25)15(8)23)41-6-9-5-39-18-12(17(32)29(18)13(9)19(33)34)27-16(31)10(4-38(35,36-2)37-3)11-7-40-20(24)26-11;/h4,7,12,18H,5-6,25H2,1-3H3,(H7,22,23,24,26,27,31,33,34);1H/b10-4-;/t12-,18-;/m1./s1
• InChIKey: RIGXGASBHHYJGL-ALFVQXJJSA-N
• XLogP: -3.04
• TPSA: 255.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.58
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide?

The IUPAC name of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide (CID 10417729) is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide.

What is the SMILES notation for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide?

The canonical SMILES for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide is COP(=O)(/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(N)c(C)c(N)[n+]3N)CS[C@H]12)c1csc(N)n1)OC.[I-].

What is the InChIKey of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide?

The InChIKey is RIGXGASBHHYJGL-ALFVQXJJSA-N. The full InChI is InChI=1S/C21H26N9O7PS3.HI/c1-8-14(22)28-21(30(25)15(8)23)41-6-9-5-39-18-12(17(32)29(18)13(9)19(33)34)27-16(31)10(4-38(35,36-2)37-3)11-7-40-20(24)26-11;/h4,7,12,18H,5-6,25H2,1-3H3,(H7,22,23,24,26,27,31,33,34);1H/b10-4-;/t12-,18-;/m1./s1.

What are the key properties of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide?

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide has a molecular weight of 771.58 g/mol, XLogP of -3.04, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-8-oxo-3-[(1,4,6-triamino-5-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide is sourced from PubChem (CID 10417729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).